3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide

C13H16ClN3O2S — CID 104972674

IUPAC3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC[C@@H]2CCCN2)cc1Cl
InChIInChI=1S/C13H16ClN3O2S/c14-13-8-12(4-3-10(13)9-15)20(18,19)17-7-5-11-2-1-6-16-11/h3-4,8,11,16-17H,1-2,5-7H2/t11-/m0/s1
InChIKeyZIUNRMREIDAFRX-NSHDSACASA-N
MW313.81 g/mol
LogP1.63
Rot. Bonds5

About 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide

3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide (PubChem CID 104972674) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
PubChem CID104972674
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC[C@@H]2CCCN2)cc1Cl
InChIInChI=1S/C13H16ClN3O2S/c14-13-8-12(4-3-10(13)9-15)20(18,19)17-7-5-11-2-1-6-16-11/h3-4,8,11,16-17H,1-2,5-7H2/t11-/m0/s1
InChIKeyZIUNRMREIDAFRX-NSHDSACASA-N
XLogP1.63
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723468
3-cyano-4-fluoro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 114794187
3-chloro-4-cyano-N-(2-cyclobutylethyl)benzenesulfonamide
CID 115690473
3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607226
4-nitro-N-(2-pyrrolidin-2-ylethyl)benzenesulfonamide
CID 57035740
N-[2-[(2S)-pyrrolidin-2-yl]ethyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 104972659
2-chloro-4-nitro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723457
3-chloro-4-cyano-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 51115598
2,5-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972576
4-ethyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972462
2,6-dichloro-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723410
3-chloro-4-cyano-N-(3-iodopropyl)benzenesulfonamide
CID 106442080

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide (CID 104972674) is 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCC[C@@H]2CCCN2)cc1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide?
The InChIKey is ZIUNRMREIDAFRX-NSHDSACASA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c14-13-8-12(4-3-10(13)9-15)20(18,19)17-7-5-11-2-1-6-16-11/h3-4,8,11,16-17H,1-2,5-7H2/t11-/m0/s1.
What are the key properties of 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide?
3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 104972674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).