4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide

C21H25ClN2O4S — CID 46637705

IUPAC4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCCOc1ccc(C2CCCN2C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-3-28-18-10-6-16(7-11-18)20-5-4-14-24(20)21(25)15-23(2)29(26,27)19-12-8-17(22)9-13-19/h6-13,20H,3-5,14-15H2,1-2H3
InChIKeyBSEGRJBDYLEGIZ-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.72
Rot. Bonds7

About 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide

4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (PubChem CID 46637705) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
PubChem CID46637705
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Name4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide
SMILESCCOc1ccc(C2CCCN2C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClN2O4S/c1-3-28-18-10-6-16(7-11-18)20-5-4-14-24(20)21(25)15-23(2)29(26,27)19-12-8-17(22)9-13-19/h6-13,20H,3-5,14-15H2,1-2H3
InChIKeyBSEGRJBDYLEGIZ-UHFFFAOYSA-N
XLogP3.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
1-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 134017853
1-(4-chlorophenyl)sulfonyl-2-(4-ethoxyphenyl)pyrrolidine
CID 24511415
4-chloro-N-methyl-N-[2-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzenesulfonamide
CID 32766153
(2S)-1-[2-(4-chlorophenyl)sulfonylethyl]-2-(4-ethoxyphenyl)pyrrolidine
CID 39991594
N-[2-[2-(aminomethyl)piperidin-1-yl]-2-oxoethyl]-4-chloro-N-methylbenzenesulfonamide
CID 119467147
2-chloro-5-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 46637688
4-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]piperazine-1-sulfonamide
CID 146122524
2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 78841084
4-ethoxy-N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-methylbenzenesulfonamide
CID 3163384
ethyl (3S)-1-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]piperidine-3-carboxylate
CID 2485823
2-(4-ethoxyphenyl)-N-(4-methylsulfonylphenyl)pyrrolidine-1-carboxamide
CID 86987525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide (CID 46637705) is 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is CCOc1ccc(C2CCCN2C(=O)CN(C)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
The InChIKey is BSEGRJBDYLEGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-3-28-18-10-6-16(7-11-18)20-5-4-14-24(20)21(25)15-23(2)29(26,27)19-12-8-17(22)9-13-19/h6-13,20H,3-5,14-15H2,1-2H3.
What are the key properties of 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide?
4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide has a molecular weight of 436.96 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[2-(4-ethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 46637705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).