2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide

C26H28ClN3O6S2 — CID 99939796

IUPAC2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H28ClN3O6S2/c1-18-6-10-21(11-7-18)37(32,33)29-20-8-12-23(27)22(16-20)26(31)28-19-9-13-24(36-2)25(17-19)38(34,35)30-14-4-3-5-15-30/h6-13,16-17,29H,3-5,14-15H2,1-2H3,(H,28,31)
InChIKeyTYYIBPOINBOBFK-UHFFFAOYSA-N
MW578.11 g/mol
LogP4.88
Rot. Bonds8

About 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide

2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 99939796) has the molecular formula C26H28ClN3O6S2 and a molecular weight of 578.11 g/mol. Its IUPAC name is 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound Name2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID99939796
Molecular FormulaC26H28ClN3O6S2
Molecular Weight578.11 g/mol
Exact Mass577.11
IUPAC Name2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCOc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C26H28ClN3O6S2/c1-18-6-10-21(11-7-18)37(32,33)29-20-8-12-23(27)22(16-20)26(31)28-19-9-13-24(36-2)25(17-19)38(34,35)30-14-4-3-5-15-30/h6-13,16-17,29H,3-5,14-15H2,1-2H3,(H,28,31)
InChIKeyTYYIBPOINBOBFK-UHFFFAOYSA-N
XLogP4.88
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.11
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 46763944
5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 43882708
5-(benzenesulfonamido)-2-chloro-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)benzamide
CID 46770117
2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461
2-chloro-N-(3-chloro-4-methoxyphenyl)-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26822918
5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 43882630
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
2-chloro-N-(3,4-dichlorophenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide
CID 46778231
methyl 4-[[2-chloro-5-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 92681606
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide (CID 99939796) is 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide is COc1ccc(NC(=O)c2cc(NS(=O)(=O)c3ccc(C)cc3)ccc2Cl)cc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is TYYIBPOINBOBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O6S2/c1-18-6-10-21(11-7-18)37(32,33)29-20-8-12-23(27)22(16-20)26(31)28-19-9-13-24(36-2)25(17-19)38(34,35)30-14-4-3-5-15-30/h6-13,16-17,29H,3-5,14-15H2,1-2H3,(H,28,31).
What are the key properties of 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide?
2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 578.11 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-5-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 99939796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).