2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide

C17H27N3O3S — CID 32898605

IUPAC2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide
SMILESCc1ccc(NCC(=O)N(C)C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C17H27N3O3S/c1-14-8-9-15(18-13-17(21)19(2)3)12-16(14)24(22,23)20-10-6-4-5-7-11-20/h8-9,12,18H,4-7,10-11,13H2,1-3H3
InChIKeySBQZILVKVVHRLO-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.06
Rot. Bonds5

About 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide

2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide (PubChem CID 32898605) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide
PubChem CID32898605
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide
SMILESCc1ccc(NCC(=O)N(C)C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C17H27N3O3S/c1-14-8-9-15(18-13-17(21)19(2)3)12-16(14)24(22,23)20-10-6-4-5-7-11-20/h8-9,12,18H,4-7,10-11,13H2,1-3H3
InChIKeySBQZILVKVVHRLO-UHFFFAOYSA-N
XLogP2.06
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-2-(4-methyl-3-piperidin-1-ylsulfonylanilino)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
CID 86883243
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-2-(methylamino)acetamide
CID 119675127
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]propanamide
CID 26522243
N-(2,5-dichlorophenyl)-2-(4-methyl-3-piperidin-1-ylsulfonylanilino)acetamide
CID 55345481
2-[cyclohexyl(methyl)amino]-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)acetamide
CID 18078412
N-(2-methoxyphenyl)-2-(4-methyl-3-piperidin-1-ylsulfonylanilino)acetamide
CID 9100423
2-methyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 46569060
4-(dimethylamino)-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 25443715
N-(4-bromo-2-fluorophenyl)-2-(4-methyl-3-piperidin-1-ylsulfonylanilino)acetamide
CID 26438243
3,5-dimethyl-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 24635475
3-amino-N-(4-methyl-3-piperidin-1-ylsulfonylphenyl)propanamide;hydrochloride
CID 119263648
2-[(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)amino]acetate
CID 4104639

Frequently Asked Questions

What is the IUPAC name of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide (CID 32898605) is 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide is Cc1ccc(NCC(=O)N(C)C)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide?
The InChIKey is SBQZILVKVVHRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-14-8-9-15(18-13-17(21)19(2)3)12-16(14)24(22,23)20-10-6-4-5-7-11-20/h8-9,12,18H,4-7,10-11,13H2,1-3H3.
What are the key properties of 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide?
2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide has a molecular weight of 353.49 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azepan-1-ylsulfonyl)-4-methylanilino]-N,N-dimethylacetamide is sourced from PubChem (CID 32898605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).