(3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide

C16H25N3O3S — CID 124619545

IUPAC(3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide
SMILESC[C@H]1CCCCN(C(=O)Nc2ccccc2N(C)S(C)(=O)=O)C1
InChIInChI=1S/C16H25N3O3S/c1-13-8-6-7-11-19(12-13)16(20)17-14-9-4-5-10-15(14)18(2)23(3,21)22/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeySMISBTCWDJPEIA-ZDUSSCGKSA-N
MW339.46 g/mol
LogP2.74
Rot. Bonds3

About (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide

(3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide (PubChem CID 124619545) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide
PubChem CID124619545
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name(3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide
SMILESC[C@H]1CCCCN(C(=O)Nc2ccccc2N(C)S(C)(=O)=O)C1
InChIInChI=1S/C16H25N3O3S/c1-13-8-6-7-11-19(12-13)16(20)17-14-9-4-5-10-15(14)18(2)23(3,21)22/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,17,20)/t13-/m0/s1
InChIKeySMISBTCWDJPEIA-ZDUSSCGKSA-N
XLogP2.74
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide 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

(3R)-N-(2-fluorophenyl)-3-methylpiperidine-1-carboxamide
CID 41097666
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylpiperidine-1-carboxamide
CID 79163125
(3R)-N-(2-chlorophenyl)-3-methylsulfonylpyrrolidine-1-carboxamide
CID 97414951
N-cyclohexyl-2-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]benzamide
CID 2956335
N-[2-[methyl(methylsulfonyl)amino]-5-phenylphenyl]cyclohexanecarboxamide
CID 25115537
(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945551
N-(2-methoxy-3-pyridinyl)-3-methylpiperidine-1-carboxamide
CID 47042573
(3R)-N-[2-[methyl(methylsulfonyl)amino]phenyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 124588262
4-[methyl(methylsulfonyl)amino]-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 51128290
(3R,5R)-N-(2-chlorophenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 40638803
N-(2-methylphenyl)-N-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113141653
N-[2-(dimethylamino)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 30875404

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide?
The IUPAC name of (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide (CID 124619545) is (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide.
What is the SMILES notation for (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide?
The canonical SMILES for (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide is C[C@H]1CCCCN(C(=O)Nc2ccccc2N(C)S(C)(=O)=O)C1.
What is the InChIKey of (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide?
The InChIKey is SMISBTCWDJPEIA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-13-8-6-7-11-19(12-13)16(20)17-14-9-4-5-10-15(14)18(2)23(3,21)22/h4-5,9-10,13H,6-8,11-12H2,1-3H3,(H,17,20)/t13-/m0/s1.
What are the key properties of (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide?
(3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide has a molecular weight of 339.46 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-N-[2-[methyl(methylsulfonyl)amino]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 124619545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).