4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

C70H82ClF2N15O11S5 — CID 157488209

IUPAC4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCN(c4ccc(S(=O)(=O)Nc5ccncn5)cc4)CC3)c2c1.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cccc(Cl)c21.O=C(C(O)c1ccc(F)c(F)c1)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H26N6O4S.C24H24ClN5O3S2.C21H20F2N4O4S2.6H2/c1-35-20-4-7-23-22(15-20)18(16-27-23)14-25(32)31-12-10-30(11-13-31)19-2-5-21(6-3-19)36(33,34)29-24-8-9-26-17-28-24;1-17-15-28(19-5-7-20(8-6-19)35(32,33)27-24-26-10-14-34-24)12-13-30(17)22(31)16-29-11-9-18-3-2-4-21(25)23(18)29;22-17-6-1-14(13-18(17)23)19(28)20(29)27-10-8-26(9-11-27)15-2-4-16(5-3-15)33(30,31)25-21-24-7-12-32-21;;;;;;/h2-9,15-17,27H,10-14H2,1H3,(H,26,28,29);2-11,14,17H,12-13,15-16H2,1H3,(H,26,27);1-7,12-13,19,28H,8-11H2,(H,24,25);6*1H/t;17-;;;;;;;/m.0......./s1
InChIKeyBWYQDQBLKCONCH-HZEJCFSRSA-N
MW1543.30 g/mol
LogP11.03
Rot. Bonds19

About 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen

4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (PubChem CID 157488209) has the molecular formula C70H82ClF2N15O11S5 and a molecular weight of 1543.30 g/mol. Its IUPAC name is 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.

Molecular Properties

Compound Name4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
PubChem CID157488209
Molecular FormulaC70H82ClF2N15O11S5
Molecular Weight1543.30 g/mol
Exact Mass1541.46
IUPAC Name4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen
SMILESCOc1ccc2[nH]cc(CC(=O)N3CCN(c4ccc(S(=O)(=O)Nc5ccncn5)cc4)CC3)c2c1.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cccc(Cl)c21.O=C(C(O)c1ccc(F)c(F)c1)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C25H26N6O4S.C24H24ClN5O3S2.C21H20F2N4O4S2.6H2/c1-35-20-4-7-23-22(15-20)18(16-27-23)14-25(32)31-12-10-30(11-13-31)19-2-5-21(6-3-19)36(33,34)29-24-8-9-26-17-28-24;1-17-15-28(19-5-7-20(8-6-19)35(32,33)27-24-26-10-14-34-24)12-13-30(17)22(31)16-29-11-9-18-3-2-4-21(25)23(18)29;22-17-6-1-14(13-18(17)23)19(28)20(29)27-10-8-26(9-11-27)15-2-4-16(5-3-15)33(30,31)25-21-24-7-12-32-21;;;;;;/h2-9,15-17,27H,10-14H2,1H3,(H,26,28,29);2-11,14,17H,12-13,15-16H2,1H3,(H,26,27);1-7,12-13,19,28H,8-11H2,(H,24,25);6*1H/t;17-;;;;;;;/m.0......./s1
InChIKeyBWYQDQBLKCONCH-HZEJCFSRSA-N
XLogP11.03
TPSA310.90 Ų
H-Bond Donors5
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.30
LogP ≤ 511.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1021

Analyze 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The IUPAC name of 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen (CID 157488209) is 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen.
What is the SMILES notation for 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The canonical SMILES for 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is COc1ccc2[nH]cc(CC(=O)N3CCN(c4ccc(S(=O)(=O)Nc5ccncn5)cc4)CC3)c2c1.C[C@H]1CN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CCN1C(=O)Cn1ccc2cccc(Cl)c21.O=C(C(O)c1ccc(F)c(F)c1)N1CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)CC1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
The InChIKey is BWYQDQBLKCONCH-HZEJCFSRSA-N. The full InChI is InChI=1S/C25H26N6O4S.C24H24ClN5O3S2.C21H20F2N4O4S2.6H2/c1-35-20-4-7-23-22(15-20)18(16-27-23)14-25(32)31-12-10-30(11-13-31)19-2-5-21(6-3-19)36(33,34)29-24-8-9-26-17-28-24;1-17-15-28(19-5-7-20(8-6-19)35(32,33)27-24-26-10-14-34-24)12-13-30(17)22(31)16-29-11-9-18-3-2-4-21(25)23(18)29;22-17-6-1-14(13-18(17)23)19(28)20(29)27-10-8-26(9-11-27)15-2-4-16(5-3-15)33(30,31)25-21-24-7-12-32-21;;;;;;/h2-9,15-17,27H,10-14H2,1H3,(H,26,28,29);2-11,14,17H,12-13,15-16H2,1H3,(H,26,27);1-7,12-13,19,28H,8-11H2,(H,24,25);6*1H/t;17-;;;;;;;/m.0......./s1.
What are the key properties of 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen?
4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen has a molecular weight of 1543.30 g/mol, XLogP of 11.03, 19 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-4-[2-(7-chloroindol-1-yl)acetyl]-3-methylpiperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(3,4-difluorophenyl)-2-hydroxyacetyl]piperazin-1-yl]-N-(1,3-thiazol-2-yl)benzenesulfonamide;4-[4-[2-(5-methoxy-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide;molecular hydrogen is sourced from PubChem (CID 157488209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).