N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide

C21H27N3O5S2 — CID 1007928

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O5S2/c1-23(30(2,26)27)20-10-6-5-9-19(20)21(25)22-17-11-13-18(14-12-17)31(28,29)24-15-7-3-4-8-16-24/h5-6,9-14H,3-4,7-8,15-16H2,1-2H3,(H,22,25)
InChIKeyBQGMUVRURJLSOA-UHFFFAOYSA-N
MW465.60 g/mol
LogP2.90
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide (PubChem CID 1007928) has the molecular formula C21H27N3O5S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
PubChem CID1007928
Molecular FormulaC21H27N3O5S2
Molecular Weight465.60 g/mol
Exact Mass465.14
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide
SMILESCN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27N3O5S2/c1-23(30(2,26)27)20-10-6-5-9-19(20)21(25)22-17-11-13-18(14-12-17)31(28,29)24-15-7-3-4-8-16-24/h5-6,9-14H,3-4,7-8,15-16H2,1-2H3,(H,22,25)
InChIKeyBQGMUVRURJLSOA-UHFFFAOYSA-N
XLogP2.90
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172831988
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-methylbenzamide
CID 1010223
N-[4-[4-(2,6-dimethyl-4-pyridinyl)piperazin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172857480
N-[4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]sulfonylphenyl]-2-[methyl(methylsulfonyl)amino]benzamide
CID 172830311
2-iodo-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1010360
2-fluoro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1086858
4-[methyl(phenyl)sulfamoyl]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 4849780
2-nitro-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 5181244
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
2-[(4-fluorophenyl)sulfonylamino]-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 2337095
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,3-dimethoxybenzamide
CID 51556740
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-methylpropoxy)benzamide
CID 4945392

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide (CID 1007928) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide is CN(c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)S(C)(=O)=O.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
The InChIKey is BQGMUVRURJLSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S2/c1-23(30(2,26)27)20-10-6-5-9-19(20)21(25)22-17-11-13-18(14-12-17)31(28,29)24-15-7-3-4-8-16-24/h5-6,9-14H,3-4,7-8,15-16H2,1-2H3,(H,22,25).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide has a molecular weight of 465.60 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide is sourced from PubChem (CID 1007928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).