N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide

C13H18ClFN2O3S — CID 113136167

IUPACN-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide
SMILESCC(C)N(CCC(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C13H18ClFN2O3S/c1-9(2)17(21(3,19)20)7-6-13(18)16-10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)
InChIKeyXZGDJPUNRQBGPP-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.48
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide

N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide (PubChem CID 113136167) has the molecular formula C13H18ClFN2O3S and a molecular weight of 336.82 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide
PubChem CID113136167
Molecular FormulaC13H18ClFN2O3S
Molecular Weight336.82 g/mol
Exact Mass336.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide
SMILESCC(C)N(CCC(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C13H18ClFN2O3S/c1-9(2)17(21(3,19)20)7-6-13(18)16-10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,18)
InChIKeyXZGDJPUNRQBGPP-UHFFFAOYSA-N
XLogP2.48
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-fluorophenyl)-3-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 113143620
N-(3-chloro-4-fluorophenyl)-3-[cyclopentyl(methylsulfonyl)amino]propanamide
CID 113137304
N-(3-chloro-4-fluorophenyl)-3-[2-methoxyethyl(methylsulfonyl)amino]propanamide
CID 113137731
N-(3,4-difluorophenyl)-3-[methylsulfonyl(1-phenylethyl)amino]propanamide
CID 113139177
3-[methylsulfonyl(propan-2-yl)amino]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 113136185
N-(3-chloro-4-fluorophenyl)-3-methylbutanamide
CID 849199
3-(N-acetyl-4-propan-2-ylanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113125917
2-[tert-butyl(methylsulfonyl)amino]-N-(3-chloro-4-fluorophenyl)acetamide
CID 113152949
3-[butan-2-yl(methylsulfonyl)amino]-N-(2,5-dichlorophenyl)propanamide
CID 113137172
3-(butan-2-ylamino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 109013179
3-(N-acetyl-2,6-difluoroanilino)-N-(3-chloro-4-fluorophenyl)propanamide
CID 113135432
N-(3-chloro-4-fluorophenyl)-2-(2,6-difluoro-N-methylsulfonylanilino)acetamide
CID 113157653

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide (CID 113136167) is N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide is CC(C)N(CCC(=O)Nc1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide?
The InChIKey is XZGDJPUNRQBGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O3S/c1-9(2)17(21(3,19)20)7-6-13(18)16-10-4-5-12(15)11(14)8-10/h4-5,8-9H,6-7H2,1-3H3,(H,16,18).
What are the key properties of N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide?
N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide has a molecular weight of 336.82 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-3-[methylsulfonyl(propan-2-yl)amino]propanamide is sourced from PubChem (CID 113136167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).