4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide

C20H26ClN3O3S — CID 32766153

IUPAC4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCN(CC(=O)N1CCCCC[C@H]1c1cccn1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-22-13-6-8-18(22)19-7-4-3-5-14-24(19)20(25)15-23(2)28(26,27)17-11-9-16(21)10-12-17/h6,8-13,19H,3-5,7,14-15H2,1-2H3/t19-/m0/s1
InChIKeyYFXJTYNWQSDDBS-IBGZPJMESA-N
MW423.97 g/mol
LogP3.44
Rot. Bonds5

About 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide

4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 32766153) has the molecular formula C20H26ClN3O3S and a molecular weight of 423.97 g/mol. Its IUPAC name is 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
PubChem CID32766153
Molecular FormulaC20H26ClN3O3S
Molecular Weight423.97 g/mol
Exact Mass423.14
IUPAC Name4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
SMILESCN(CC(=O)N1CCCCC[C@H]1c1cccn1C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H26ClN3O3S/c1-22-13-6-8-18(22)19-7-4-3-5-14-24(19)20(25)15-23(2)28(26,27)17-11-9-16(21)10-12-17/h6,8-13,19H,3-5,7,14-15H2,1-2H3/t19-/m0/s1
InChIKeyYFXJTYNWQSDDBS-IBGZPJMESA-N
XLogP3.44
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.97
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119467147
4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
CID 46637705
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
N,N-diethyl-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]-2-oxoethanesulfonamide
CID 95903641
(5-chloro-2-fluorophenyl)-[(2R)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 51726529
N-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 78767110
2,2,2-trifluoroethyl 2-(1-methylpyrrol-2-yl)azepane-1-carboxylate
CID 65168429
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119378427
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-cycloheptylacetamide
CID 26516511
ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
CID 2485823
1-[2-(1-methylpyrrol-2-yl)piperidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 71983259
[2-(1-methylpyrrol-2-yl)azepan-1-yl]-[4-(piperidin-1-ylmethyl)phenyl]methanone
CID 24685164

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide (CID 32766153) is 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide is CN(CC(=O)N1CCCCC[C@H]1c1cccn1C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is YFXJTYNWQSDDBS-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26ClN3O3S/c1-22-13-6-8-18(22)19-7-4-3-5-14-24(19)20(25)15-23(2)28(26,27)17-11-9-16(21)10-12-17/h6,8-13,19H,3-5,7,14-15H2,1-2H3/t19-/m0/s1.
What are the key properties of 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide?
4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 423.97 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 32766153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).