4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride

C76H91Cl3N14O12S3 — CID 159446639

IUPAC4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(C)(C)C)CC4)ccc32)cc1.CC(C)(C)N1CCN(c2ccc3[nH]ccc3c2)CC1.Cl.Cl.Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCNCC4)ccc32)cc1.Nc1ccc2[nH]ccc2c1.O=C=O.O=C=O
InChIInChI=1S/C24H30N4O3S.C18H20N4O2S.C16H23N3.C8H8ClNO3S.C8H8N2.2CO2.2ClH/c1-18(29)25-20-5-8-22(9-6-20)32(30,31)28-12-11-19-17-21(7-10-23(19)28)26-13-15-27(16-14-26)24(2,3)4;19-15-1-4-17(5-2-15)25(23,24)22-10-7-14-13-16(3-6-18(14)22)21-11-8-20-9-12-21;1-16(2,3)19-10-8-18(9-11-19)14-4-5-15-13(12-14)6-7-17-15;1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;9-7-1-2-8-6(5-7)3-4-10-8;2*2-1-3;;/h5-12,17H,13-16H2,1-4H3,(H,25,29);1-7,10,13,20H,8-9,11-12,19H2;4-7,12,17H,8-11H2,1-3H3;2-5H,1H3,(H,10,11);1-5,10H,9H2;;;2*1H
InChIKeyVGTZVAXBALYCLG-UHFFFAOYSA-N
MW1595.21 g/mol
LogP11.71
Rot. Bonds10

About 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride

4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride (PubChem CID 159446639) has the molecular formula C76H91Cl3N14O12S3 and a molecular weight of 1595.21 g/mol. Its IUPAC name is 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride.

Molecular Properties

Compound Name4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
PubChem CID159446639
Molecular FormulaC76H91Cl3N14O12S3
Molecular Weight1595.21 g/mol
Exact Mass1592.52
IUPAC Name4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
SMILESCC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(C)(C)C)CC4)ccc32)cc1.CC(C)(C)N1CCN(c2ccc3[nH]ccc3c2)CC1.Cl.Cl.Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCNCC4)ccc32)cc1.Nc1ccc2[nH]ccc2c1.O=C=O.O=C=O
InChIInChI=1S/C24H30N4O3S.C18H20N4O2S.C16H23N3.C8H8ClNO3S.C8H8N2.2CO2.2ClH/c1-18(29)25-20-5-8-22(9-6-20)32(30,31)28-12-11-19-17-21(7-10-23(19)28)26-13-15-27(16-14-26)24(2,3)4;19-15-1-4-17(5-2-15)25(23,24)22-10-7-14-13-16(3-6-18(14)22)21-11-8-20-9-12-21;1-16(2,3)19-10-8-18(9-11-19)14-4-5-15-13(12-14)6-7-17-15;1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;9-7-1-2-8-6(5-7)3-4-10-8;2*2-1-3;;/h5-12,17H,13-16H2,1-4H3,(H,25,29);1-7,10,13,20H,8-9,11-12,19H2;4-7,12,17H,8-11H2,1-3H3;2-5H,1H3,(H,10,11);1-5,10H,9H2;;;2*1H
InChIKeyVGTZVAXBALYCLG-UHFFFAOYSA-N
XLogP11.71
TPSA350.61 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds10
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001595.21
LogP ≤ 511.71
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride with MolForge

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Related Compounds

2-[[3-[4-[1-[4-[[2-(3-fluoro-N-methylanilino)-2-oxoethyl]-methylsulfamoyl]-2-(6-methyl-1H-indol-2-yl)phenyl]pyrrolidin-3-yl]-6-methyl-1H-indol-2-yl]-4-pyrrolidin-1-ylphenyl]sulfonyl-methylamino]-N-methyl-N-(pyridin-2-ylmethyl)acetamide
CID 168940498
8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide
CID 89202326
3-(benzenesulfonyl)-5-piperazin-1-yl-1H-indole;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate
CID 157060387
1-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethanone;5-fluoro-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridine-1-sulfonamide;2-methyl-3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole;2-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole
CID 157329521
4-acetamidobenzenesulfonyl chloride;tert-butyl 4-[1-(4-acetamidophenyl)sulfonylindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(1H-indol-5-yl)piperazine-1-carboxylate;ethane;1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride
CID 157573404
1-[4-[(dimethylamino)methyl]-4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-2-(methylaminomethyl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N,N-dimethylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N-methylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N-methylmethanamine
CID 157582920
1-[4-(1H-indol-3-yl)-2-(methylaminomethyl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)-4-(methylaminomethyl)piperidin-1-yl]ethanone;[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]methanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-2-yl]-N-methylmethanamine;1-[4-(1H-indol-3-yl)-1-methylsulfonylpiperidin-4-yl]-N-methylmethanamine
CID 157832826
N,N-diethyl-4-(1H-indol-3-yl)piperidine-1-carboxamide;1-[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone;6-methyl-3-(1-methylsulfonylpiperidin-4-yl)-1H-indole;3-(1-methylsulfonyl-3,6-dihydro-2H-pyridin-4-yl)-1H-indole
CID 158156936
1-(benzenesulfonyl)-5-(4-methylpiperazin-1-yl)indole;5-(4-methylpiperazin-1-yl)-1H-indole
CID 158353083
1-(benzenesulfonyl)-4-(4-methylpiperazin-1-yl)indole;1-(benzenesulfonyl)-4-piperazin-1-ylindole;4-(4-methylpiperazin-1-yl)-1H-indole;4-piperazin-1-yl-1H-indole;hydrochloride
CID 158773689
3-[1-(benzenesulfonyl)piperidin-4-yl]-1H-indole;3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-1H-indole;3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole;3-(1-propylsulfonylpiperidin-4-yl)-1H-indole
CID 158857658
tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]-4-hydroxypiperazin-4-ium-1-carboxylate;tert-butyl 4-[3-(benzenesulfonyl)-1H-indol-5-yl]piperazine-1-carboxylate;tert-butyl 4-(3-phenylsulfanyl-1H-indol-5-yl)piperazine-1-carboxylate
CID 158983621

Frequently Asked Questions

What is the IUPAC name of 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride?
The IUPAC name of 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride (CID 159446639) is 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride.
What is the SMILES notation for 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride?
The canonical SMILES for 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride is CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1.CC(=O)Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCN(C(C)(C)C)CC4)ccc32)cc1.CC(C)(C)N1CCN(c2ccc3[nH]ccc3c2)CC1.Cl.Cl.Nc1ccc(S(=O)(=O)n2ccc3cc(N4CCNCC4)ccc32)cc1.Nc1ccc2[nH]ccc2c1.O=C=O.O=C=O.
What is the InChIKey of 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride?
The InChIKey is VGTZVAXBALYCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S.C18H20N4O2S.C16H23N3.C8H8ClNO3S.C8H8N2.2CO2.2ClH/c1-18(29)25-20-5-8-22(9-6-20)32(30,31)28-12-11-19-17-21(7-10-23(19)28)26-13-15-27(16-14-26)24(2,3)4;19-15-1-4-17(5-2-15)25(23,24)22-10-7-14-13-16(3-6-18(14)22)21-11-8-20-9-12-21;1-16(2,3)19-10-8-18(9-11-19)14-4-5-15-13(12-14)6-7-17-15;1-6(11)10-7-2-4-8(5-3-7)14(9,12)13;9-7-1-2-8-6(5-7)3-4-10-8;2*2-1-3;;/h5-12,17H,13-16H2,1-4H3,(H,25,29);1-7,10,13,20H,8-9,11-12,19H2;4-7,12,17H,8-11H2,1-3H3;2-5H,1H3,(H,10,11);1-5,10H,9H2;;;2*1H.
What are the key properties of 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride?
4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride has a molecular weight of 1595.21 g/mol, XLogP of 11.71, 10 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamidobenzenesulfonyl chloride;5-(4-tert-butylpiperazin-1-yl)-1H-indole;N-[4-[5-(4-tert-butylpiperazin-1-yl)indol-1-yl]sulfonylphenyl]acetamide;bis(carbon dioxide);1H-indol-5-amine;4-(5-piperazin-1-ylindol-1-yl)sulfonylaniline;dihydrochloride is sourced from PubChem (CID 159446639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).