4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide

C14H16ClN3O2S — CID 3731499

IUPAC4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CCC#N)CCC#N)c(C)cc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-11-10-14(12(2)9-13(11)15)21(19,20)18(7-3-5-16)8-4-6-17/h9-10H,3-4,7-8H2,1-2H3
InChIKeyWNUCFCFQRHQYRV-UHFFFAOYSA-N
MW325.82 g/mol
LogP2.77
Rot. Bonds6

About 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide

4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide (PubChem CID 3731499) has the molecular formula C14H16ClN3O2S and a molecular weight of 325.82 g/mol. Its IUPAC name is 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide
PubChem CID3731499
Molecular FormulaC14H16ClN3O2S
Molecular Weight325.82 g/mol
Exact Mass325.07
IUPAC Name4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)N(CCC#N)CCC#N)c(C)cc1Cl
InChIInChI=1S/C14H16ClN3O2S/c1-11-10-14(12(2)9-13(11)15)21(19,20)18(7-3-5-16)8-4-6-17/h9-10H,3-4,7-8H2,1-2H3
InChIKeyWNUCFCFQRHQYRV-UHFFFAOYSA-N
XLogP2.77
TPSA84.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.82
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-chloro-N-(2-methoxyethyl)-2,5-dimethyl-N-propylbenzenesulfonamide
CID 3868959
N,N-dibenzyl-4-chloro-2,5-dimethylbenzenesulfonamide
CID 3844822
2,5-dibromo-N-(2-cyanoethyl)-N-ethyl-4-methylbenzenesulfonamide
CID 80708752
5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
CID 80628049
5-chloro-N-(2-cyanoethyl)-N-(2-methoxyethyl)-4-methylthiophene-2-sulfonamide
CID 103099958
2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 103989351
4-amino-2-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61138325
4-chloro-N-(2-cyanoethyl)-N,3-dimethylbenzenesulfonamide
CID 39371978
1-chloro-4-(4-chloro-2,5-dimethylphenyl)sulfonyl-2,5-dimethylbenzene
CID 19736981
5-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,3-dimethylbenzenesulfonamide
CID 63287106
5-amino-2-chloro-N-(2-cyanoethyl)-N-ethyl-4-fluorobenzenesulfonamide
CID 61139848
2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103088037

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide?
The IUPAC name of 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide (CID 3731499) is 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide?
The canonical SMILES for 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)N(CCC#N)CCC#N)c(C)cc1Cl.
What is the InChIKey of 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide?
The InChIKey is WNUCFCFQRHQYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O2S/c1-11-10-14(12(2)9-13(11)15)21(19,20)18(7-3-5-16)8-4-6-17/h9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide?
4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide has a molecular weight of 325.82 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N,N-bis(2-cyanoethyl)-2,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 3731499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).