4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide

C13H17ClN2O2S — CID 116815295

IUPAC4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide
SMILESCN(Cc1cccc(C#N)c1)S(=O)(=O)CCCCCl
InChIInChI=1S/C13H17ClN2O2S/c1-16(19(17,18)8-3-2-7-14)11-13-6-4-5-12(9-13)10-15/h4-6,9H,2-3,7-8,11H2,1H3
InChIKeyMZPLGCUNXHXYBB-UHFFFAOYSA-N
MW300.81 g/mol
LogP2.34
Rot. Bonds7

About 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide

4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide (PubChem CID 116815295) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide
PubChem CID116815295
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide
SMILESCN(Cc1cccc(C#N)c1)S(=O)(=O)CCCCCl
InChIInChI=1S/C13H17ClN2O2S/c1-16(19(17,18)8-3-2-7-14)11-13-6-4-5-12(9-13)10-15/h4-6,9H,2-3,7-8,11H2,1H3
InChIKeyMZPLGCUNXHXYBB-UHFFFAOYSA-N
XLogP2.34
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-cyanophenyl)methyl]-2-methoxy-N-methylethanesulfonamide
CID 55153232
N-[(3-cyanophenyl)methyl]-1-cyclopropyl-N-methylmethanesulfonamide
CID 64987558
N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-1-sulfonamide
CID 62967428
1-cyano-3-[[cyclopropylsulfamoyl(methyl)amino]methyl]benzene
CID 113424588
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
4-chloro-N-(furan-3-ylmethyl)-N-methylbutane-1-sulfonamide
CID 116816025
3-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropane-1-sulfonamide
CID 54877367
methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
CID 115874261
N-[(3-cyanophenyl)methyl]-3-fluoro-N-methylpyridine-2-sulfonamide
CID 103299693
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]propane-1-sulfonamide
CID 43653867
1-(3-cyanophenyl)-N-(2-hydroxyethyl)-N-methylmethanesulfonamide
CID 54879646
1-chloro-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 63666179

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide?
The IUPAC name of 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide (CID 116815295) is 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide.
What is the SMILES notation for 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide?
The canonical SMILES for 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide is CN(Cc1cccc(C#N)c1)S(=O)(=O)CCCCCl.
What is the InChIKey of 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide?
The InChIKey is MZPLGCUNXHXYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c1-16(19(17,18)8-3-2-7-14)11-13-6-4-5-12(9-13)10-15/h4-6,9H,2-3,7-8,11H2,1H3.
What are the key properties of 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide?
4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide has a molecular weight of 300.81 g/mol, XLogP of 2.34, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3-cyanophenyl)methyl]-N-methylbutane-1-sulfonamide is sourced from PubChem (CID 116815295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).