(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

C24H32FN3O3S — CID 94015524

IUPAC(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32FN3O3S/c1-3-23(28(32(2,30)31)22-13-11-21(25)12-14-22)24(29)26-17-19-7-9-20(10-8-19)18-27-15-5-4-6-16-27/h7-14,23H,3-6,15-18H2,1-2H3,(H,26,29)/t23-/m1/s1
InChIKeySZNYADXXZWGBTK-HSZRJFAPSA-N
MW461.60 g/mol
LogP3.67
Rot. Bonds9

About (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 94015524) has the molecular formula C24H32FN3O3S and a molecular weight of 461.60 g/mol. Its IUPAC name is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID94015524
Molecular FormulaC24H32FN3O3S
Molecular Weight461.60 g/mol
Exact Mass461.21
IUPAC Name(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O
InChIInChI=1S/C24H32FN3O3S/c1-3-23(28(32(2,30)31)22-13-11-21(25)12-14-22)24(29)26-17-19-7-9-20(10-8-19)18-27-15-5-4-6-16-27/h7-14,23H,3-6,15-18H2,1-2H3,(H,26,29)/t23-/m1/s1
InChIKeySZNYADXXZWGBTK-HSZRJFAPSA-N
XLogP3.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133234955
2-(N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133189204
(2R)-2-(N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015338
2-(4-fluoro-N-methylsulfonylanilino)-N-[(3-fluorophenyl)methyl]butanamide
CID 53284156
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
2-(4-fluoro-N-methylsulfonylanilino)-N-[(4-imidazol-1-ylphenyl)methyl]butanamide
CID 43909207
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94014290
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133166298
N-[2-(4-chlorophenyl)ethyl]-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133229508
2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190550
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378
2-(4-chloro-N-methylsulfonylanilino)-N-[(4-morpholin-4-ylphenyl)methyl]butanamide
CID 53284132

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (CID 94015524) is (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is CC[C@H](C(=O)NCc1ccc(CN2CCCCC2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is SZNYADXXZWGBTK-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H32FN3O3S/c1-3-23(28(32(2,30)31)22-13-11-21(25)12-14-22)24(29)26-17-19-7-9-20(10-8-19)18-27-15-5-4-6-16-27/h7-14,23H,3-6,15-18H2,1-2H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 461.60 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 94015524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).