4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

C36H36N4O8S2 — CID 56847442

IUPAC4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C36H36N4O8S2/c1-25-3-12-31(13-4-25)49(45,46)38(2)24-35(42)40(30-11-16-33(36(43)44)34(41)21-30)23-27-5-9-28(10-6-27)29-17-19-39(20-18-29)50(47,48)32-14-7-26(22-37)8-15-32/h3-16,21,29,41H,17-20,23-24H2,1-2H3,(H,43,44)
InChIKeySPAFCKGZPNCDEP-UHFFFAOYSA-N
MW716.84 g/mol
LogP4.69
Rot. Bonds11

About 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid

4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (PubChem CID 56847442) has the molecular formula C36H36N4O8S2 and a molecular weight of 716.84 g/mol. Its IUPAC name is 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
PubChem CID56847442
Molecular FormulaC36H36N4O8S2
Molecular Weight716.84 g/mol
Exact Mass716.20
IUPAC Name4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1
InChIInChI=1S/C36H36N4O8S2/c1-25-3-12-31(13-4-25)49(45,46)38(2)24-35(42)40(30-11-16-33(36(43)44)34(41)21-30)23-27-5-9-28(10-6-27)29-17-19-39(20-18-29)50(47,48)32-14-7-26(22-37)8-15-32/h3-16,21,29,41H,17-20,23-24H2,1-2H3,(H,43,44)
InChIKeySPAFCKGZPNCDEP-UHFFFAOYSA-N
XLogP4.69
TPSA176.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500716.84
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid (CID 56847442) is 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is Cc1ccc(S(=O)(=O)N(C)CC(=O)N(Cc2ccc(C3CCN(S(=O)(=O)c4ccc(C#N)cc4)CC3)cc2)c2ccc(C(=O)O)c(O)c2)cc1.
What is the InChIKey of 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
The InChIKey is SPAFCKGZPNCDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O8S2/c1-25-3-12-31(13-4-25)49(45,46)38(2)24-35(42)40(30-11-16-33(36(43)44)34(41)21-30)23-27-5-9-28(10-6-27)29-17-19-39(20-18-29)50(47,48)32-14-7-26(22-37)8-15-32/h3-16,21,29,41H,17-20,23-24H2,1-2H3,(H,43,44).
What are the key properties of 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid?
4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid has a molecular weight of 716.84 g/mol, XLogP of 4.69, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]phenyl]methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 56847442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).