1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide

C12H15ClN2O2S — CID 63666805

IUPAC1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1ccc(C#N)cc1)S(=O)(=O)CCl
InChIInChI=1S/C12H15ClN2O2S/c1-2-7-15(18(16,17)10-13)9-12-5-3-11(8-14)4-6-12/h3-6H,2,7,9-10H2,1H3
InChIKeySZEOSBQFJADIKD-UHFFFAOYSA-N
MW286.78 g/mol
LogP2.30
Rot. Bonds6

About 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide

1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide (PubChem CID 63666805) has the molecular formula C12H15ClN2O2S and a molecular weight of 286.78 g/mol. Its IUPAC name is 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
PubChem CID63666805
Molecular FormulaC12H15ClN2O2S
Molecular Weight286.78 g/mol
Exact Mass286.05
IUPAC Name1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
SMILESCCCN(Cc1ccc(C#N)cc1)S(=O)(=O)CCl
InChIInChI=1S/C12H15ClN2O2S/c1-2-7-15(18(16,17)10-13)9-12-5-3-11(8-14)4-6-12/h3-6H,2,7,9-10H2,1H3
InChIKeySZEOSBQFJADIKD-UHFFFAOYSA-N
XLogP2.30
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.78
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-propylpropane-1-sulfonamide
CID 64592151
1-bromo-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
CID 83084263
1-chloro-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 63666179
N-[(4-cyanophenyl)methyl]-1-methyl-N-propylcyclopropane-1-sulfonamide
CID 136546172
1-(4-cyanophenyl)-N-prop-2-enyl-N-propylmethanesulfonamide
CID 107857451
N-benzyl-4-cyano-N-propylbenzenesulfonamide
CID 30328624
3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide
CID 54877398
4-[[propyl(pyridin-4-ylmethyl)amino]methyl]benzonitrile
CID 56721825
1-bromo-N-[(4-cyanophenyl)methyl]-N-methylmethanesulfonamide
CID 83083709
N-[(4-cyanophenyl)methyl]-N-methylbutanamide
CID 60737799
4-[[3-hydroxypropyl(propyl)amino]methyl]benzonitrile
CID 110898500
N,N-dibenzyl-1-chloromethanesulfonamide
CID 63666157

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide?
The IUPAC name of 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide (CID 63666805) is 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide.
What is the SMILES notation for 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide?
The canonical SMILES for 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide is CCCN(Cc1ccc(C#N)cc1)S(=O)(=O)CCl.
What is the InChIKey of 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide?
The InChIKey is SZEOSBQFJADIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2S/c1-2-7-15(18(16,17)10-13)9-12-5-3-11(8-14)4-6-12/h3-6H,2,7,9-10H2,1H3.
What are the key properties of 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide?
1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide has a molecular weight of 286.78 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide is sourced from PubChem (CID 63666805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).