2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide

C12H13ClN2O2S3 — CID 103989835

IUPAC2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC2CSCCS2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S3/c13-11-5-9(6-14)1-2-12(11)20(16,17)15-7-10-8-18-3-4-19-10/h1-2,5,10,15H,3-4,7-8H2
InChIKeyDSOWICOIIAQGGA-UHFFFAOYSA-N
MW348.90 g/mol
LogP2.34
Rot. Bonds4

About 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide

2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide (PubChem CID 103989835) has the molecular formula C12H13ClN2O2S3 and a molecular weight of 348.90 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
PubChem CID103989835
Molecular FormulaC12H13ClN2O2S3
Molecular Weight348.90 g/mol
Exact Mass347.98
IUPAC Name2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)NCC2CSCCS2)c(Cl)c1
InChIInChI=1S/C12H13ClN2O2S3/c13-11-5-9(6-14)1-2-12(11)20(16,17)15-7-10-8-18-3-4-19-10/h1-2,5,10,15H,3-4,7-8H2
InChIKeyDSOWICOIIAQGGA-UHFFFAOYSA-N
XLogP2.34
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253324
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106078391
2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
2-chloro-4-cyano-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 103989437
N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 115685195
2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253321
3-(aminomethyl)-2,5-dichloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 106078374
2-chloro-4-cyano-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 103989092
2-chloro-4-cyano-N-[[(7S)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-7-yl]methyl]benzenesulfonamide
CID 129337743
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
2-[(sulfamoylamino)methyl]-1,4-dithiane
CID 115688641
2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106078422

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide (CID 103989835) is 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide is N#Cc1ccc(S(=O)(=O)NCC2CSCCS2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
The InChIKey is DSOWICOIIAQGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2S3/c13-11-5-9(6-14)1-2-12(11)20(16,17)15-7-10-8-18-3-4-19-10/h1-2,5,10,15H,3-4,7-8H2.
What are the key properties of 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide has a molecular weight of 348.90 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 103989835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).