2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide

C20H24ClFN2O4S — CID 132672686

IUPAC2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
SMILESCCC(C(=O)NCCc1ccc(OC)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H24ClFN2O4S/c1-4-19(20(25)23-12-11-14-5-8-16(28-2)9-6-14)24(29(3,26)27)15-7-10-18(22)17(21)13-15/h5-10,13,19H,4,11-12H2,1-3H3,(H,23,25)
InChIKeyLHVYDOAUOXEDQV-UHFFFAOYSA-N
MW442.94 g/mol
LogP3.39
Rot. Bonds9

About 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide

2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide (PubChem CID 132672686) has the molecular formula C20H24ClFN2O4S and a molecular weight of 442.94 g/mol. Its IUPAC name is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
PubChem CID132672686
Molecular FormulaC20H24ClFN2O4S
Molecular Weight442.94 g/mol
Exact Mass442.11
IUPAC Name2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide
SMILESCCC(C(=O)NCCc1ccc(OC)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C20H24ClFN2O4S/c1-4-19(20(25)23-12-11-14-5-8-16(28-2)9-6-14)24(29(3,26)27)15-7-10-18(22)17(21)13-15/h5-10,13,19H,4,11-12H2,1-3H3,(H,23,25)
InChIKeyLHVYDOAUOXEDQV-UHFFFAOYSA-N
XLogP3.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.94
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-chlorophenyl)propyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 132671766
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
2-(4-chloro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 4214527
N-[3-(4-fluorophenyl)propyl]-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 132666868
N-[(2,5-diethylphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133200028
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 132671705
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3,5-dimethylphenyl)butanamide
CID 132664337
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)butanamide
CID 132670674
(2S)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100597946
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 133210658
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132667624
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 132671703

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide (CID 132672686) is 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide is CCC(C(=O)NCCc1ccc(OC)cc1)N(c1ccc(F)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide?
The InChIKey is LHVYDOAUOXEDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O4S/c1-4-19(20(25)23-12-11-14-5-8-16(28-2)9-6-14)24(29(3,26)27)15-7-10-18(22)17(21)13-15/h5-10,13,19H,4,11-12H2,1-3H3,(H,23,25).
What are the key properties of 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide?
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide has a molecular weight of 442.94 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[2-(4-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 132672686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).