1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide

C12H18ClFN2O2S — CID 120875993

IUPAC1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide
SMILESCCCNCCNS(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN2O2S/c1-2-5-15-6-7-16-19(17,18)9-10-3-4-12(14)11(13)8-10/h3-4,8,15-16H,2,5-7,9H2,1H3
InChIKeyOWVMKFTWOPVNMX-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.90
Rot. Bonds8

About 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide

1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide (PubChem CID 120875993) has the molecular formula C12H18ClFN2O2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide
PubChem CID120875993
Molecular FormulaC12H18ClFN2O2S
Molecular Weight308.81 g/mol
Exact Mass308.08
IUPAC Name1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide
SMILESCCCNCCNS(=O)(=O)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H18ClFN2O2S/c1-2-5-15-6-7-16-19(17,18)9-10-3-4-12(14)11(13)8-10/h3-4,8,15-16H,2,5-7,9H2,1H3
InChIKeyOWVMKFTWOPVNMX-UHFFFAOYSA-N
XLogP1.90
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-3-(propylamino)propane-1-sulfonamide
CID 106055514
1-(3-chloro-4-fluorophenyl)-N-(3-hydroxypentyl)methanesulfonamide
CID 109478369
1-(4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide;hydrochloride
CID 120716079
1-phenyl-N-[2-(propylamino)ethyl]methanesulfonamide
CID 55100444
2-chloro-1-fluoro-4-(methylsulfonylmethyl)benzene
CID 2761444
N-[2-(propylamino)ethyl]-1-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 120715926
1-(3-chloro-4-fluorophenyl)-N-(2-ethyl-4-hydroxybutyl)methanesulfonamide
CID 109478315
4-chloro-2-fluoro-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716073
3-(3-chloro-4-fluorophenyl)-2,2-dimethyl-N-propylpropan-1-amine
CID 103041034
N-butyl-1-(4-chlorophenyl)methanesulfonamide
CID 18891362
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103042336
N-[2-(4-chlorophenyl)ethyl]-1-(3,4-dichlorophenyl)methanesulfonamide
CID 56513383

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide (CID 120875993) is 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide is CCCNCCNS(=O)(=O)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide?
The InChIKey is OWVMKFTWOPVNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2S/c1-2-5-15-6-7-16-19(17,18)9-10-3-4-12(14)11(13)8-10/h3-4,8,15-16H,2,5-7,9H2,1H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide?
1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide has a molecular weight of 308.81 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-N-[2-(propylamino)ethyl]methanesulfonamide is sourced from PubChem (CID 120875993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).