2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide

C9H8Cl2N2O2S — CID 80704394

IUPAC2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NCCCl)c1
InChIInChI=1S/C9H8Cl2N2O2S/c10-3-4-13-16(14,15)9-5-7(6-12)1-2-8(9)11/h1-2,5,13H,3-4H2
InChIKeyPYPAARUYYQEKFQ-UHFFFAOYSA-N
MW279.15 g/mol
LogP1.73
Rot. Bonds4

About 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide

2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide (PubChem CID 80704394) has the molecular formula C9H8Cl2N2O2S and a molecular weight of 279.15 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
PubChem CID80704394
Molecular FormulaC9H8Cl2N2O2S
Molecular Weight279.15 g/mol
Exact Mass277.97
IUPAC Name2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide
SMILESN#Cc1ccc(Cl)c(S(=O)(=O)NCCCl)c1
InChIInChI=1S/C9H8Cl2N2O2S/c10-3-4-13-16(14,15)9-5-7(6-12)1-2-8(9)11/h1-2,5,13H,3-4H2
InChIKeyPYPAARUYYQEKFQ-UHFFFAOYSA-N
XLogP1.73
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.15
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-aminoethyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704011
N-(3-bromopropyl)-2-chloro-5-cyanobenzenesulfonamide
CID 80704321
2-chloro-5-cyano-N-ethylbenzenesulfonamide
CID 80704238
2-chloro-5-cyano-N-octylbenzenesulfonamide
CID 115568164
2-chloro-5-cyano-N-hex-5-ynylbenzenesulfonamide
CID 104919304
2-chloro-5-cyano-N-(5-methylhexyl)benzenesulfonamide
CID 115325652
2-chloro-5-cyano-N-(2-oxopropyl)benzenesulfonamide
CID 80704539
2-chloro-5-cyano-N-(3-propan-2-yloxypropyl)benzenesulfonamide
CID 104918508
2-chloro-5-cyano-N-(2-cyanopropyl)benzenesulfonamide
CID 80704391
2-chloro-5-cyano-N-[(4-hydroxyphenyl)methyl]benzenesulfonamide
CID 114332498
2-chloro-5-cyano-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 80704123
2-chloro-5-cyano-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 80697531

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide (CID 80704394) is 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide is N#Cc1ccc(Cl)c(S(=O)(=O)NCCCl)c1.
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide?
The InChIKey is PYPAARUYYQEKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl2N2O2S/c10-3-4-13-16(14,15)9-5-7(6-12)1-2-8(9)11/h1-2,5,13H,3-4H2.
What are the key properties of 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide?
2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide has a molecular weight of 279.15 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-5-cyanobenzenesulfonamide is sourced from PubChem (CID 80704394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).