N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide

C19H28ClN3O3S — CID 86879348

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide
SMILESCC1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)C1
InChIInChI=1S/C19H28ClN3O3S/c1-15-8-11-22(13-15)14-19(24)21-18-12-16(6-7-17(18)20)27(25,26)23-9-4-2-3-5-10-23/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H,21,24)
InChIKeyNCBATBOOTAWJCZ-UHFFFAOYSA-N
MW413.97 g/mol
LogP3.18
Rot. Bonds5

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide (PubChem CID 86879348) has the molecular formula C19H28ClN3O3S and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide
PubChem CID86879348
Molecular FormulaC19H28ClN3O3S
Molecular Weight413.97 g/mol
Exact Mass413.15
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide
SMILESCC1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)C1
InChIInChI=1S/C19H28ClN3O3S/c1-15-8-11-22(13-15)14-19(24)21-18-12-16(6-7-17(18)20)27(25,26)23-9-4-2-3-5-10-23/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H,21,24)
InChIKeyNCBATBOOTAWJCZ-UHFFFAOYSA-N
XLogP3.18
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
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N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-2-[(3R)-3-methylpiperidin-1-yl]acetamide
CID 7746228
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-[(3S)-3-methylpiperidin-1-yl]acetamide
CID 1152741
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 11940890
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4151787
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
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CID 55482031
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopentylsulfanylacetamide
CID 7395638
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(tert-butylamino)acetamide
CID 17409340
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4061691
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-piperidin-1-ylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide (CID 86879348) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide is CC1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCCCCC3)ccc2Cl)C1.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide?
The InChIKey is NCBATBOOTAWJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3S/c1-15-8-11-22(13-15)14-19(24)21-18-12-16(6-7-17(18)20)27(25,26)23-9-4-2-3-5-10-23/h6-7,12,15H,2-5,8-11,13-14H2,1H3,(H,21,24).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide has a molecular weight of 413.97 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(3-methylpyrrolidin-1-yl)acetamide is sourced from PubChem (CID 86879348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).