3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide

C22H24ClN2O2S+ — CID 8701746

IUPAC3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1cccc2ccccc12)[NH+]1CCCC1)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O2S/c23-18-9-6-10-19(15-18)28(26,27)24-16-22(25-13-3-4-14-25)21-12-5-8-17-7-1-2-11-20(17)21/h1-2,5-12,15,22,24H,3-4,13-14,16H2/p+1/t22-/m1/s1
InChIKeyJWRMMZFETIUIHL-JOCHJYFZSA-O
MW415.97 g/mol
LogP3.19
Rot. Bonds6

About 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide

3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide (PubChem CID 8701746) has the molecular formula C22H24ClN2O2S+ and a molecular weight of 415.97 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide
PubChem CID8701746
Molecular FormulaC22H24ClN2O2S+
Molecular Weight415.97 g/mol
Exact Mass415.12
IUPAC Name3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H](c1cccc2ccccc12)[NH+]1CCCC1)c1cccc(Cl)c1
InChIInChI=1S/C22H23ClN2O2S/c23-18-9-6-10-19(15-18)28(26,27)24-16-22(25-13-3-4-14-25)21-12-5-8-17-7-1-2-11-20(17)21/h1-2,5-12,15,22,24H,3-4,13-14,16H2/p+1/t22-/m1/s1
InChIKeyJWRMMZFETIUIHL-JOCHJYFZSA-O
XLogP3.19
TPSA50.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide 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

4-chloro-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide
CID 8701743
2,5-dimethyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide
CID 8701703
N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-3-methylbenzenesulfonamide
CID 95367209
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192
N-(2-bromopropyl)-3-chlorobenzenesulfonamide
CID 114295767
4-chloro-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 8701744
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ium-1-ylethyl]naphthalene-2-sulfonamide
CID 7498083
3-chloro-N-(2-cyclopentyl-2-hydroxyethyl)benzenesulfonamide
CID 75469633
3-chloro-N-[2-methoxy-2-(2-methylphenyl)ethyl]benzenesulfonamide
CID 90598861
3-chloro-N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]benzenesulfonamide
CID 90535166
3-chloro-N-[3-(4-methylpiperazine-1,4-diium-1-yl)propyl]benzenesulfonamide
CID 8824103
3-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzamide
CID 8701638

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide (CID 8701746) is 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide is O=S(=O)(NC[C@H](c1cccc2ccccc12)[NH+]1CCCC1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide?
The InChIKey is JWRMMZFETIUIHL-JOCHJYFZSA-O. The full InChI is InChI=1S/C22H23ClN2O2S/c23-18-9-6-10-19(15-18)28(26,27)24-16-22(25-13-3-4-14-25)21-12-5-8-17-7-1-2-11-20(17)21/h1-2,5-12,15,22,24H,3-4,13-14,16H2/p+1/t22-/m1/s1.
What are the key properties of 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide?
3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide has a molecular weight of 415.97 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ium-1-ylethyl]benzenesulfonamide is sourced from PubChem (CID 8701746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).