2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

C18H20ClFN2O3S — CID 53282868

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1F)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H20ClFN2O3S/c1-3-17(18(23)21-12-13-7-4-5-10-16(13)20)22(26(2,24)25)15-9-6-8-14(19)11-15/h4-11,17H,3,12H2,1-2H3,(H,21,23)
InChIKeyIPOWGJIDIXYZRF-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.34
Rot. Bonds7

About 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide

2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (PubChem CID 53282868) has the molecular formula C18H20ClFN2O3S and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
PubChem CID53282868
Molecular FormulaC18H20ClFN2O3S
Molecular Weight398.89 g/mol
Exact Mass398.09
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1F)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C18H20ClFN2O3S/c1-3-17(18(23)21-12-13-7-4-5-10-16(13)20)22(26(2,24)25)15-9-6-8-14(19)11-15/h4-11,17H,3,12H2,1-2H3,(H,21,23)
InChIKeyIPOWGJIDIXYZRF-UHFFFAOYSA-N
XLogP3.34
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 ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282949
2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218972
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 94018605
2-(4-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218974
(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132618
2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229441
2-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylpropyl)butanamide
CID 46770366
(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1-phenylpropyl]butanamide
CID 94016258
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 133165258
2-(3-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 53288479
2-(3-chloro-N-methylsulfonylanilino)-N-[3-(4-methylphenyl)propyl]butanamide
CID 132667096

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide (CID 53282868) is 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is CCC(C(=O)NCc1ccccc1F)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
The InChIKey is IPOWGJIDIXYZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O3S/c1-3-17(18(23)21-12-13-7-4-5-10-16(13)20)22(26(2,24)25)15-9-6-8-14(19)11-15/h4-11,17H,3,12H2,1-2H3,(H,21,23).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide has a molecular weight of 398.89 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 53282868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).