N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide

C19H23FN2O3S — CID 53287630

IUPACN-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(C)c(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C19H23FN2O3S/c1-14-10-11-15(2)17(13-14)21-19(23)9-6-12-22(26(3,24)25)18-8-5-4-7-16(18)20/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,23)
InChIKeyBHJDFZLOTPSVHC-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.63
Rot. Bonds7

About N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide

N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 53287630) has the molecular formula C19H23FN2O3S and a molecular weight of 378.47 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID53287630
Molecular FormulaC19H23FN2O3S
Molecular Weight378.47 g/mol
Exact Mass378.14
IUPAC NameN-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(C)c(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1
InChIInChI=1S/C19H23FN2O3S/c1-14-10-11-15(2)17(13-14)21-19(23)9-6-12-22(26(3,24)25)18-8-5-4-7-16(18)20/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,23)
InChIKeyBHJDFZLOTPSVHC-UHFFFAOYSA-N
XLogP3.63
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
3-(2,6-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)propanamide
CID 113147158
N-(3,4-difluorophenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 53287732
3-(2,4-dimethyl-N-methylsulfonylanilino)-N-(2-fluorophenyl)propanamide
CID 113142084
N-(2-fluorophenyl)-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 53285321
N-(3,4-difluorophenyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 21367184
4-(2-fluoro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99132556
N-(2,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139245
2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-propan-2-ylbenzamide
CID 21367609
N-cyclohexyl-2-[4-(2-fluoro-N-methylsulfonylanilino)butanoylamino]benzamide
CID 100509528
N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 21173354
N-(2,4-dimethylphenyl)-3-(2-methyl-N-methylsulfonylanilino)propanamide
CID 113141664

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide (CID 53287630) is N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide is Cc1ccc(C)c(NC(=O)CCCN(c2ccccc2F)S(C)(=O)=O)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is BHJDFZLOTPSVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O3S/c1-14-10-11-15(2)17(13-14)21-19(23)9-6-12-22(26(3,24)25)18-8-5-4-7-16(18)20/h4-5,7-8,10-11,13H,6,9,12H2,1-3H3,(H,21,23).
What are the key properties of N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide?
N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 378.47 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 53287630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).