3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide

C11H13ClN2O2S — CID 112687657

IUPAC3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H13ClN2O2S/c1-3-6-14(2)17(15,16)10-5-4-9(8-13)11(12)7-10/h4-5,7H,3,6H2,1-2H3
InChIKeyVILKPZGADFRNFQ-UHFFFAOYSA-N
MW272.76 g/mol
LogP2.24
Rot. Bonds4

About 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide

3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide (PubChem CID 112687657) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
PubChem CID112687657
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC Name3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
SMILESCCCN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C11H13ClN2O2S/c1-3-6-14(2)17(15,16)10-5-4-9(8-13)11(12)7-10/h4-5,7H,3,6H2,1-2H3
InChIKeyVILKPZGADFRNFQ-UHFFFAOYSA-N
XLogP2.24
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356116
3-chloro-4-cyano-N-[3-(dimethylamino)propyl]-N-ethylbenzenesulfonamide
CID 102993327
3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607226
2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 115582147
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 115588788
3-chloro-4-cyano-N-ethyl-N-prop-2-ynylbenzenesulfonamide
CID 112686413
3-chloro-4-cyano-N-[2-(diethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 52708051
N-(azetidin-3-yl)-3-chloro-4-cyano-N-methylbenzenesulfonamide
CID 113370449
3-chloro-4-cyano-N-(2-cyanopropyl)-N-ethylbenzenesulfonamide
CID 115591030

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide (CID 112687657) is 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide is CCCN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide?
The InChIKey is VILKPZGADFRNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-3-6-14(2)17(15,16)10-5-4-9(8-13)11(12)7-10/h4-5,7H,3,6H2,1-2H3.
What are the key properties of 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide?
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide has a molecular weight of 272.76 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 112687657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).