N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

C21H25N3O6S2 — CID 30713260

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H25N3O6S2/c1-15-7-8-16(13-20(15)32(28,29)24-11-5-3-4-6-12-24)22-31(26,27)17-9-10-18-19(14-17)30-21(25)23(18)2/h7-10,13-14,22H,3-6,11-12H2,1-2H3
InChIKeyPWXVTWPHTLQOBY-UHFFFAOYSA-N
MW479.58 g/mol
LogP2.81
Rot. Bonds5

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (PubChem CID 30713260) has the molecular formula C21H25N3O6S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
PubChem CID30713260
Molecular FormulaC21H25N3O6S2
Molecular Weight479.58 g/mol
Exact Mass479.12
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C21H25N3O6S2/c1-15-7-8-16(13-20(15)32(28,29)24-11-5-3-4-6-12-24)22-31(26,27)17-9-10-18-19(14-17)30-21(25)23(18)2/h7-10,13-14,22H,3-6,11-12H2,1-2H3
InChIKeyPWXVTWPHTLQOBY-UHFFFAOYSA-N
XLogP2.81
TPSA118.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide with MolForge

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Related Compounds

3-methyl-N-(4-methyl-3-morpholin-4-ylsulfonylphenyl)-2-oxo-1,3-benzoxazole-5-sulfonamide
CID 16761701
N-(4-chloro-3-methylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 70124119
N-(4-tert-butylphenyl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30713117
1,3-dimethyl-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)-2-oxobenzimidazole-5-sulfonamide
CID 20962052
4-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)-3-nitrobenzenesulfonamide
CID 26978988
3-methyl-N-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 30782510
2,3,5,6-tetramethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 3914905
3-methyl-N-(2-methyl-4-pyridinyl)-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110756901
3-[(4-methyl-3-piperidin-1-ylsulfonylphenyl)sulfamoyl]benzoic acid
CID 3263059
N-(1H-indol-6-yl)-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 110730877
4-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)sulfamoyl]benzoic acid
CID 110779478
3,4-dimethoxy-N-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)benzenesulfonamide
CID 20962046

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide (CID 30713260) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
The InChIKey is PWXVTWPHTLQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S2/c1-15-7-8-16(13-20(15)32(28,29)24-11-5-3-4-6-12-24)22-31(26,27)17-9-10-18-19(14-17)30-21(25)23(18)2/h7-10,13-14,22H,3-6,11-12H2,1-2H3.
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide has a molecular weight of 479.58 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-methyl-2-oxo-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 30713260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).