5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide

C27H29F2N3O6S3 — CID 4858731

IUPAC5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C27H29F2N3O6S3/c1-38-25-14-13-23(41(36,37)32-15-4-2-3-5-16-32)18-24(25)26(33)30-20-7-6-8-22(17-20)40(34,35)31-19-9-11-21(12-10-19)39-27(28)29/h6-14,17-18,27,31H,2-5,15-16H2,1H3,(H,30,33)
InChIKeyCRLIRYHZSKNKIK-UHFFFAOYSA-N
MW625.74 g/mol
LogP5.63
Rot. Bonds10

About 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide

5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide (PubChem CID 4858731) has the molecular formula C27H29F2N3O6S3 and a molecular weight of 625.74 g/mol. Its IUPAC name is 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide.

Molecular Properties

Compound Name5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide
PubChem CID4858731
Molecular FormulaC27H29F2N3O6S3
Molecular Weight625.74 g/mol
Exact Mass625.12
IUPAC Name5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide
SMILESCOc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C27H29F2N3O6S3/c1-38-25-14-13-23(41(36,37)32-15-4-2-3-5-16-32)18-24(25)26(33)30-20-7-6-8-22(17-20)40(34,35)31-19-9-11-21(12-10-19)39-27(28)29/h6-14,17-18,27,31H,2-5,15-16H2,1H3,(H,30,33)
InChIKeyCRLIRYHZSKNKIK-UHFFFAOYSA-N
XLogP5.63
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.74
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-acetamidophenyl)-5-(azepan-1-ylsulfonyl)-2-methoxybenzamide
CID 26114551
N-[4-[(4-fluorophenyl)sulfamoyl]phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882654
5-(azepan-1-ylsulfonyl)-N-(3,4-dimethoxyphenyl)-2-methoxybenzamide
CID 26364821
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methoxy-5-pyrrolidin-1-ylsulfonylbenzamide
CID 28590945
2-methoxy-5-piperidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 28591050
2-methoxy-N-[4-[(4-methoxyphenyl)sulfamoyl]phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 43882655
2-methoxy-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759835
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
5-(azepan-1-ylsulfonyl)-N-[4-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 43882708
5-(azepan-1-ylsulfonyl)-2-methoxy-N-pyridin-3-ylbenzamide
CID 26591861
5-(azepan-1-ylsulfonyl)-2-chloro-N-(3,4-dimethoxyphenyl)benzamide
CID 46387461
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-fluoro-2-methoxybenzamide
CID 31118008

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide?
The IUPAC name of 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide (CID 4858731) is 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide.
What is the SMILES notation for 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide?
The canonical SMILES for 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide is COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(S(=O)(=O)Nc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide?
The InChIKey is CRLIRYHZSKNKIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O6S3/c1-38-25-14-13-23(41(36,37)32-15-4-2-3-5-16-32)18-24(25)26(33)30-20-7-6-8-22(17-20)40(34,35)31-19-9-11-21(12-10-19)39-27(28)29/h6-14,17-18,27,31H,2-5,15-16H2,1H3,(H,30,33).
What are the key properties of 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide?
5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide has a molecular weight of 625.74 g/mol, XLogP of 5.63, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylsulfonyl)-N-[3-[[4-(difluoromethylsulfanyl)phenyl]sulfamoyl]phenyl]-2-methoxybenzamide is sourced from PubChem (CID 4858731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).