3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide

C14H22ClNO2S — CID 54877398

IUPAC3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide
SMILESCCCN(Cc1ccc(C)cc1)S(=O)(=O)CCCCl
InChIInChI=1S/C14H22ClNO2S/c1-3-10-16(19(17,18)11-4-9-15)12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyRURMHLCNCJCJRS-UHFFFAOYSA-N
MW303.86 g/mol
LogP3.17
Rot. Bonds8

About 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide

3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide (PubChem CID 54877398) has the molecular formula C14H22ClNO2S and a molecular weight of 303.86 g/mol. Its IUPAC name is 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide
PubChem CID54877398
Molecular FormulaC14H22ClNO2S
Molecular Weight303.86 g/mol
Exact Mass303.11
IUPAC Name3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide
SMILESCCCN(Cc1ccc(C)cc1)S(=O)(=O)CCCCl
InChIInChI=1S/C14H22ClNO2S/c1-3-10-16(19(17,18)11-4-9-15)12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3
InChIKeyRURMHLCNCJCJRS-UHFFFAOYSA-N
XLogP3.17
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.86
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[benzyl(propyl)sulfamoyl]butanoic acid
CID 43173076
N-[(4-cyanophenyl)methyl]-N-propylpropane-1-sulfonamide
CID 64592151
3-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylpropane-1-sulfonamide
CID 54877329
1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
CID 63666805
3-[benzyl(propyl)sulfamoyl]propanoic acid
CID 43362028
N-(2-chloroethyl)-N-[(4-methylphenyl)methyl]butan-1-amine
CID 63389176
N-butyl-N-methyl-3-[(4-methylphenyl)methyl-methylsulfonylamino]propanamide
CID 113139013
3-chloro-N-[2-(dimethylamino)ethyl]-N-[(5-methylfuran-2-yl)methyl]propane-1-sulfonamide
CID 60959199
4-chloro-N-[(3,4-difluorophenyl)methyl]-N-ethylbutane-1-sulfonamide
CID 116815368
N-[(4-aminophenyl)methyl]-2-propan-2-yloxy-N-propylethanesulfonamide
CID 79592394
N-benzyl-3-chloro-2-methyl-N-propylpropane-1-sulfonamide
CID 79580738
N-[2-[(4-methylphenyl)methyl-methylsulfonylamino]ethyl]propanamide
CID 113066748

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide (CID 54877398) is 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide is CCCN(Cc1ccc(C)cc1)S(=O)(=O)CCCCl.
What is the InChIKey of 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide?
The InChIKey is RURMHLCNCJCJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2S/c1-3-10-16(19(17,18)11-4-9-15)12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide?
3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide has a molecular weight of 303.86 g/mol, XLogP of 3.17, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide is sourced from PubChem (CID 54877398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).