5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide

C12H13ClN2O4S — CID 103848172

IUPAC5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)NCC1(O)CCOC1
InChIInChI=1S/C12H13ClN2O4S/c13-10-2-1-9(6-14)11(5-10)20(17,18)15-7-12(16)3-4-19-8-12/h1-2,5,15-16H,3-4,7-8H2
InChIKeySDQXCOXGNQFZHB-UHFFFAOYSA-N
MW316.77 g/mol
LogP0.64
Rot. Bonds4

About 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide

5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide (PubChem CID 103848172) has the molecular formula C12H13ClN2O4S and a molecular weight of 316.77 g/mol. Its IUPAC name is 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
PubChem CID103848172
Molecular FormulaC12H13ClN2O4S
Molecular Weight316.77 g/mol
Exact Mass316.03
IUPAC Name5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(Cl)cc1S(=O)(=O)NCC1(O)CCOC1
InChIInChI=1S/C12H13ClN2O4S/c13-10-2-1-9(6-14)11(5-10)20(17,18)15-7-12(16)3-4-19-8-12/h1-2,5,15-16H,3-4,7-8H2
InChIKeySDQXCOXGNQFZHB-UHFFFAOYSA-N
XLogP0.64
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-2-cyano-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115362906
4-fluoro-3-[(3-hydroxyoxolan-3-yl)methylsulfamoyl]benzoic acid
CID 106099823
3,5-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848049
2-chloro-4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848197
2,6-dichloro-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848090
6-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]pyridine-3-sulfonamide
CID 103848198
5-chloro-2-cyano-N-(3-hydroxypropyl)benzenesulfonamide
CID 43501464
5-chloro-N-(2-chloroprop-2-enyl)-2-cyanobenzenesulfonamide
CID 115753553
N-[(3-hydroxyoxolan-3-yl)methyl]-4-nitrobenzenesulfonamide
CID 103848059
N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 103848060
3-amino-5-chloro-2-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103051842
4-amino-2-bromo-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide
CID 106099294

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide (CID 103848172) is 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide is N#Cc1ccc(Cl)cc1S(=O)(=O)NCC1(O)CCOC1.
What is the InChIKey of 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is SDQXCOXGNQFZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O4S/c13-10-2-1-9(6-14)11(5-10)20(17,18)15-7-12(16)3-4-19-8-12/h1-2,5,15-16H,3-4,7-8H2.
What are the key properties of 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide?
5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 316.77 g/mol, XLogP of 0.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-cyano-N-[(3-hydroxyoxolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103848172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).