3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide

C14H15ClN2O4S2 — CID 52707794

IUPAC3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C14H15ClN2O4S2/c15-14-7-13(4-1-10(14)8-16)23(20,21)17(11-2-3-11)12-5-6-22(18,19)9-12/h1,4,7,11-12H,2-3,5-6,9H2/t12-/m1/s1
InChIKeyKUTSNRDFNALDOT-GFCCVEGCSA-N
MW374.87 g/mol
LogP1.55
Rot. Bonds4

About 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide

3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide (PubChem CID 52707794) has the molecular formula C14H15ClN2O4S2 and a molecular weight of 374.87 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
PubChem CID52707794
Molecular FormulaC14H15ClN2O4S2
Molecular Weight374.87 g/mol
Exact Mass374.02
IUPAC Name3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1Cl
InChIInChI=1S/C14H15ClN2O4S2/c15-14-7-13(4-1-10(14)8-16)23(20,21)17(11-2-3-11)12-5-6-22(18,19)9-12/h1,4,7,11-12H,2-3,5-6,9H2/t12-/m1/s1
InChIKeyKUTSNRDFNALDOT-GFCCVEGCSA-N
XLogP1.55
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.87
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide with MolForge

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Related Compounds

3-chloro-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-fluorobenzenesulfonamide
CID 51284603
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945
N-cyclopropyl-N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethylbenzenesulfonamide
CID 52541859
4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 52541834
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 51284591
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 47130910
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-3-fluoro-4-methylbenzenesulfonamide
CID 56684512
3-cyano-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 63239745
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 55578239
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methoxy-3-methylbenzenesulfonamide
CID 75905616
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide (CID 52707794) is 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide is N#Cc1ccc(S(=O)(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1Cl.
What is the InChIKey of 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The InChIKey is KUTSNRDFNALDOT-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H15ClN2O4S2/c15-14-7-13(4-1-10(14)8-16)23(20,21)17(11-2-3-11)12-5-6-22(18,19)9-12/h1,4,7,11-12H,2-3,5-6,9H2/t12-/m1/s1.
What are the key properties of 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide?
3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide has a molecular weight of 374.87 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 52707794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).