2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

C23H30FN3O3S — CID 133204254

IUPAC2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O3S/c1-3-21(27(31(2,29)30)22-13-7-6-12-20(22)24)23(28)25-16-18-10-4-5-11-19(18)17-26-14-8-9-15-26/h4-7,10-13,21H,3,8-9,14-17H2,1-2H3,(H,25,28)
InChIKeyPEJYUSONRWQCQV-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.28
Rot. Bonds9

About 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide

2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 133204254) has the molecular formula C23H30FN3O3S and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID133204254
Molecular FormulaC23H30FN3O3S
Molecular Weight447.58 g/mol
Exact Mass447.20
IUPAC Name2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1ccccc1F)S(C)(=O)=O
InChIInChI=1S/C23H30FN3O3S/c1-3-21(27(31(2,29)30)22-13-7-6-12-20(22)24)23(28)25-16-18-10-4-5-11-19(18)17-26-14-8-9-15-26/h4-7,10-13,21H,3,8-9,14-17H2,1-2H3,(H,25,28)
InChIKeyPEJYUSONRWQCQV-UHFFFAOYSA-N
XLogP3.28
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133204258
(2S)-N-[(2-chlorophenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132618
N-(2-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]methanesulfonamide
CID 95194787
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133166298
(2R)-N-(2-ethylphenyl)-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132698
2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190550
N-[(2-fluorophenyl)methyl]-2-(N-methylsulfonylanilino)butanamide
CID 53282949
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 94015524
2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189204
(2R)-N-[(3-ethoxyphenyl)methyl]-2-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 99132759
2-(2-fluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]propanamide
CID 53285802
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 125072960

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide (CID 133204254) is 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is CCC(C(=O)NCc1ccccc1CN1CCCC1)N(c1ccccc1F)S(C)(=O)=O.
What is the InChIKey of 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is PEJYUSONRWQCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3S/c1-3-21(27(31(2,29)30)22-13-7-6-12-20(22)24)23(28)25-16-18-10-4-5-11-19(18)17-26-14-8-9-15-26/h4-7,10-13,21H,3,8-9,14-17H2,1-2H3,(H,25,28).
What are the key properties of 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide?
2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 447.58 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 133204254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).