2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

C11H12ClN3O2S — CID 80703952

IUPAC2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N[C@H]2CCNC2)c1
InChIInChI=1S/C11H12ClN3O2S/c12-10-2-1-8(6-13)5-11(10)18(16,17)15-9-3-4-14-7-9/h1-2,5,9,14-15H,3-4,7H2/t9-/m0/s1
InChIKeyRSGJTBDSYIMKPN-VIFPVBQESA-N
MW285.76 g/mol
LogP0.85
Rot. Bonds3

About 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide

2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 80703952) has the molecular formula C11H12ClN3O2S and a molecular weight of 285.76 g/mol. Its IUPAC name is 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
PubChem CID80703952
Molecular FormulaC11H12ClN3O2S
Molecular Weight285.76 g/mol
Exact Mass285.03
IUPAC Name2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)N[C@H]2CCNC2)c1
InChIInChI=1S/C11H12ClN3O2S/c12-10-2-1-8(6-13)5-11(10)18(16,17)15-9-3-4-14-7-9/h1-2,5,9,14-15H,3-4,7H2/t9-/m0/s1
InChIKeyRSGJTBDSYIMKPN-VIFPVBQESA-N
XLogP0.85
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.76
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide (CID 80703952) is 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is N#Cc1ccc(Cl)c(S(=O)(=O)N[C@H]2CCNC2)c1.
What is the InChIKey of 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is RSGJTBDSYIMKPN-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12ClN3O2S/c12-10-2-1-8(6-13)5-11(10)18(16,17)15-9-3-4-14-7-9/h1-2,5,9,14-15H,3-4,7H2/t9-/m0/s1.
What are the key properties of 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide?
2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 285.76 g/mol, XLogP of 0.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-cyano-N-[(3S)-pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 80703952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).