N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide

C18H20ClFN2O3S — CID 21173354

IUPACN-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H20ClFN2O3S/c1-13-5-6-14(19)12-17(13)21-18(23)4-3-11-22(26(2,24)25)16-9-7-15(20)8-10-16/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)
InChIKeyMSBSDKYFVBHIRO-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.97
Rot. Bonds7

About N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide

N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide (PubChem CID 21173354) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
PubChem CID21173354
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC NameN-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide
SMILESCc1ccc(Cl)cc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C18H20ClFN2O3S/c1-13-5-6-14(19)12-17(13)21-18(23)4-3-11-22(26(2,24)25)16-9-7-15(20)8-10-16/h5-10,12H,3-4,11H2,1-2H3,(H,21,23)
InChIKeyMSBSDKYFVBHIRO-UHFFFAOYSA-N
XLogP3.97
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methylphenyl)-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 3358994
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
4-(4-chloro-N-methylsulfonylanilino)-N-(3-fluorophenyl)butanamide
CID 53285560
4-(4-chloro-N-methylsulfonylanilino)-N-(2-chlorophenyl)butanamide
CID 9173147
methyl 4-methyl-3-[4-(4-methyl-N-methylsulfonylanilino)butanoylamino]benzoate
CID 9180012
N-(2-fluorophenyl)-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 53285321
N-(3-chloro-4-fluorophenyl)-3-(4-fluoro-N-methylsulfonylanilino)propanamide
CID 113143620
N-(4-chloro-2-methylphenyl)-3-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
CID 113142311
4-(4-chloro-N-methylsulfonylanilino)-N-(2-ethylphenyl)butanamide
CID 9173695
N-(2,5-dimethylphenyl)-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 53287630
4-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylphenyl)butanamide
CID 21173638
N-(5-chloro-2-methylphenyl)-3-[methylsulfonyl(propyl)amino]propanamide
CID 113135966

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide (CID 21173354) is N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide is Cc1ccc(Cl)cc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is MSBSDKYFVBHIRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-13-5-6-14(19)12-17(13)21-18(23)4-3-11-22(26(2,24)25)16-9-7-15(20)8-10-16/h5-10,12H,3-4,11H2,1-2H3,(H,21,23).
What are the key properties of N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide?
N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 398.89 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-4-(4-fluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 21173354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).