3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

C13H16ClN3O2S — CID 106607226

IUPAC3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCN1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2S/c1-17(9-11-3-2-6-16-11)20(18,19)12-5-4-10(8-15)13(14)7-12/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeySKEXGIXMWSJMLJ-UHFFFAOYSA-N
MW313.81 g/mol
LogP1.58
Rot. Bonds4

About 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide

3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (PubChem CID 106607226) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
PubChem CID106607226
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCCN1)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3O2S/c1-17(9-11-3-2-6-16-11)20(18,19)12-5-4-10(8-15)13(14)7-12/h4-5,7,11,16H,2-3,6,9H2,1H3
InChIKeySKEXGIXMWSJMLJ-UHFFFAOYSA-N
XLogP1.58
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-cyano-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]benzenesulfonamide
CID 104972674
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607399
2-chloro-N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607127
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
4-cyano-N-ethyl-3-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106920662
N-(azepan-4-yl)-3-chloro-4-cyano-N-methylbenzenesulfonamide
CID 107173032
N,3,5-trimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607033
N,4-dimethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106606992
4-hydroxy-N-methyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607126
3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
3-cyano-N-ethyl-4-fluoro-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607931
N-methyl-4-propyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 106607107

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide (CID 106607226) is 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is CN(CC1CCCN1)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
The InChIKey is SKEXGIXMWSJMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-17(9-11-3-2-6-16-11)20(18,19)12-5-4-10(8-15)13(14)7-12/h4-5,7,11,16H,2-3,6,9H2,1H3.
What are the key properties of 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide?
3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide has a molecular weight of 313.81 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-cyano-N-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106607226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).