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

C18H21FN2O3S — CID 53282957

IUPACN-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCc1cccc(F)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H21FN2O3S/c1-3-17(18(22)20-13-14-8-7-9-15(19)12-14)21(25(2,23)24)16-10-5-4-6-11-16/h4-12,17H,3,13H2,1-2H3,(H,20,22)
InChIKeyLDICCDHCVQERJS-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.69
Rot. Bonds7

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

N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide (PubChem CID 53282957) has the molecular formula C18H21FN2O3S and a molecular weight of 364.44 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
PubChem CID53282957
Molecular FormulaC18H21FN2O3S
Molecular Weight364.44 g/mol
Exact Mass364.13
IUPAC NameN-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NCc1cccc(F)c1)N(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C18H21FN2O3S/c1-3-17(18(22)20-13-14-8-7-9-15(19)12-14)21(25(2,23)24)16-10-5-4-6-11-16/h4-12,17H,3,13H2,1-2H3,(H,20,22)
InChIKeyLDICCDHCVQERJS-UHFFFAOYSA-N
XLogP2.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
2-(N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53282926
N-[(2-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282949
2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189204
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
2-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-ethoxyphenyl)methyl]butanamide
CID 132670191
N-[(4-fluorophenyl)methyl]-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 132663488
2-(4-methyl-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53284131
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868
2-(4-fluoro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229519
(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132759
(2S)-N-benzyl-2-(N-methylsulfonylanilino)propanamide
CID 700385

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide (CID 53282957) is N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide is CCC(C(=O)NCc1cccc(F)c1)N(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide?
The InChIKey is LDICCDHCVQERJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O3S/c1-3-17(18(22)20-13-14-8-7-9-15(19)12-14)21(25(2,23)24)16-10-5-4-6-11-16/h4-12,17H,3,13H2,1-2H3,(H,20,22).
What are the key properties of N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide?
N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide has a molecular weight of 364.44 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 53282957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).