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

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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).