5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide

C27H30ClN3O5S2 — CID 43882630

IUPAC5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3Cl)cc2)cc1C
InChIInChI=1S/C27H30ClN3O5S2/c1-19-7-8-22(17-20(19)2)30-37(33,34)23-11-9-21(10-12-23)29-27(32)25-18-24(13-14-26(25)28)38(35,36)31-15-5-3-4-6-16-31/h7-14,17-18,30H,3-6,15-16H2,1-2H3,(H,29,32)
InChIKeyLEAHEBXGYHCBIP-UHFFFAOYSA-N
MW576.14 g/mol
LogP5.57
Rot. Bonds7

About 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide

5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide (PubChem CID 43882630) has the molecular formula C27H30ClN3O5S2 and a molecular weight of 576.14 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
PubChem CID43882630
Molecular FormulaC27H30ClN3O5S2
Molecular Weight576.14 g/mol
Exact Mass575.13
IUPAC Name5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3Cl)cc2)cc1C
InChIInChI=1S/C27H30ClN3O5S2/c1-19-7-8-22(17-20(19)2)30-37(33,34)23-11-9-21(10-12-23)29-27(32)25-18-24(13-14-26(25)28)38(35,36)31-15-5-3-4-6-16-31/h7-14,17-18,30H,3-6,15-16H2,1-2H3,(H,29,32)
InChIKeyLEAHEBXGYHCBIP-UHFFFAOYSA-N
XLogP5.57
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.14
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 43882708
2-chloro-N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882584
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43882515
2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-5-(methanesulfonamido)benzamide
CID 99959560
N-(4-iodophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26638354
2-chloro-5-piperidin-1-ylsulfonyl-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]benzamide
CID 43876591
2-chloro-N-[3-[(2,4-dimethylphenyl)sulfamoyl]-4-methylphenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 4841214
2-chloro-N-[4-[(3-methylphenyl)sulfamoyl]phenyl]-5-morpholin-4-ylsulfonylbenzamide
CID 43882607
N-(4-benzamidophenyl)-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 1240122
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461
2-chloro-N-(3,4-dimethoxyphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26364818

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide (CID 43882630) is 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide is Cc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCCCCC4)ccc3Cl)cc2)cc1C.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide?
The InChIKey is LEAHEBXGYHCBIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S2/c1-19-7-8-22(17-20(19)2)30-37(33,34)23-11-9-21(10-12-23)29-27(32)25-18-24(13-14-26(25)28)38(35,36)31-15-5-3-4-6-16-31/h7-14,17-18,30H,3-6,15-16H2,1-2H3,(H,29,32).
What are the key properties of 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide?
5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide has a molecular weight of 576.14 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-2-chloro-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]benzamide is sourced from PubChem (CID 43882630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).