benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate

C86H89ClN24O12S2 — CID 158558313

IUPACbenzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCNCC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C29H28N8O4S.C28H32N8O4.C23H24N8O2.C6H5ClO2S/c1-19-17-20(36-13-15-37(16-14-36)42(40,41)21-7-3-2-4-8-21)11-12-22(19)32-27(38)25-26(31-18-30-25)28(39)35-29-33-23-9-5-6-10-24(23)34-29;1-17-15-18(35-11-13-36(14-12-35)27(39)40-28(2,3)4)9-10-19(17)31-24(37)22-23(30-16-29-22)25(38)34-26-32-20-7-5-6-8-21(20)33-26;1-14-12-15(31-10-8-24-9-11-31)6-7-16(14)27-21(32)19-20(26-13-25-19)22(33)30-23-28-17-4-2-3-5-18(17)29-23;7-10(8,9)6-4-2-1-3-5-6/h2-12,17-18H,13-16H2,1H3,(H,30,31)(H,32,38)(H2,33,34,35,39);5-10,15-16H,11-14H2,1-4H3,(H,29,30)(H,31,37)(H2,32,33,34,38);2-7,12-13,24H,8-11H2,1H3,(H,25,26)(H,27,32)(H2,28,29,30,33);1-5H
InChIKeyHQOJYCLZPVBBHV-UHFFFAOYSA-N
MW1750.40 g/mol
LogP11.89
Rot. Bonds18

About benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate

benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate (PubChem CID 158558313) has the molecular formula C86H89ClN24O12S2 and a molecular weight of 1750.40 g/mol. Its IUPAC name is benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate
PubChem CID158558313
Molecular FormulaC86H89ClN24O12S2
Molecular Weight1750.40 g/mol
Exact Mass1748.62
IUPAC Namebenzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCNCC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.O=S(=O)(Cl)c1ccccc1
InChIInChI=1S/C29H28N8O4S.C28H32N8O4.C23H24N8O2.C6H5ClO2S/c1-19-17-20(36-13-15-37(16-14-36)42(40,41)21-7-3-2-4-8-21)11-12-22(19)32-27(38)25-26(31-18-30-25)28(39)35-29-33-23-9-5-6-10-24(23)34-29;1-17-15-18(35-11-13-36(14-12-35)27(39)40-28(2,3)4)9-10-19(17)31-24(37)22-23(30-16-29-22)25(38)34-26-32-20-7-5-6-8-21(20)33-26;1-14-12-15(31-10-8-24-9-11-31)6-7-16(14)27-21(32)19-20(26-13-25-19)22(33)30-23-28-17-4-2-3-5-18(17)29-23;7-10(8,9)6-4-2-1-3-5-6/h2-12,17-18H,13-16H2,1H3,(H,30,31)(H,32,38)(H2,33,34,35,39);5-10,15-16H,11-14H2,1-4H3,(H,29,30)(H,31,37)(H2,32,33,34,38);2-7,12-13,24H,8-11H2,1H3,(H,25,26)(H,27,32)(H2,28,29,30,33);1-5H
InChIKeyHQOJYCLZPVBBHV-UHFFFAOYSA-N
XLogP11.89
TPSA469.49 Ų
H-Bond Donors13
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001750.40
LogP ≤ 511.89
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N5-1H-benzimidazol-2-yl-N4-{2-methyl-4-[4-(phenylsulfonyl)piperazin-1-yl]phenyl}-1H-imidazole-4,5-dicarboxamide
CID 59349423
4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide
CID 66623607
5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
CID 66623608
1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperidine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene
CID 159077528
2-(3-bromopropyl)-6-methyl-1-(4-methylphenyl)sulfonylindole;1,3-dimethyl-7-[3-(6-methyl-2,3-dihydro-1H-indol-2-yl)propyl]purine-2,6-dione;1,3-dimethyl-7-[3-[6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]propyl]purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;6-methyl-2,3-dihydro-1H-indole;6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 159434051
5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate
CID 159728417
1H-benzimidazol-2-amine;tert-butyl 4-(4-amino-3-methylphenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate;tert-butyl 4-(3-methyl-4-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarbonyl chloride;4-fluoro-2-methyl-1-nitrobenzene
CID 160428346
5-N-(1H-benzimidazol-2-yl)-4-N-[2-methyl-4-[4-(phenylcarbamoyl)piperazin-1-yl]phenyl]-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;isocyanatobenzene
CID 161204124

Frequently Asked Questions

What is the IUPAC name of benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate?
The IUPAC name of benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate (CID 158558313) is benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate?
The canonical SMILES for benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.Cc1cc(N2CCNCC2)ccc1NC(=O)c1nc[nH]c1C(=O)Nc1nc2ccccc2[nH]1.O=S(=O)(Cl)c1ccccc1.
What is the InChIKey of benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate?
The InChIKey is HQOJYCLZPVBBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O4S.C28H32N8O4.C23H24N8O2.C6H5ClO2S/c1-19-17-20(36-13-15-37(16-14-36)42(40,41)21-7-3-2-4-8-21)11-12-22(19)32-27(38)25-26(31-18-30-25)28(39)35-29-33-23-9-5-6-10-24(23)34-29;1-17-15-18(35-11-13-36(14-12-35)27(39)40-28(2,3)4)9-10-19(17)31-24(37)22-23(30-16-29-22)25(38)34-26-32-20-7-5-6-8-21(20)33-26;1-14-12-15(31-10-8-24-9-11-31)6-7-16(14)27-21(32)19-20(26-13-25-19)22(33)30-23-28-17-4-2-3-5-18(17)29-23;7-10(8,9)6-4-2-1-3-5-6/h2-12,17-18H,13-16H2,1H3,(H,30,31)(H,32,38)(H2,33,34,35,39);5-10,15-16H,11-14H2,1-4H3,(H,29,30)(H,31,37)(H2,32,33,34,38);2-7,12-13,24H,8-11H2,1H3,(H,25,26)(H,27,32)(H2,28,29,30,33);1-5H.
What are the key properties of benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate?
benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate has a molecular weight of 1750.40 g/mol, XLogP of 11.89, 18 rotatable bonds, 13 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonyl chloride;4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide;5-N-(1H-benzimidazol-2-yl)-4-N-(2-methyl-4-piperazin-1-ylphenyl)-1H-imidazole-4,5-dicarboxamide;tert-butyl 4-[4-[[5-(1H-benzimidazol-2-ylcarbamoyl)-1H-imidazole-4-carbonyl]amino]-3-methylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 158558313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).