(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

C25H35N3O3S — CID 125072446

IUPAC(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1C
InChIInChI=1S/C25H35N3O3S/c1-19-12-13-24(16-20(19)2)28(32(4,30)31)21(3)25(29)26-17-22-10-6-7-11-23(22)18-27-14-8-5-9-15-27/h6-7,10-13,16,21H,5,8-9,14-15,17-18H2,1-4H3,(H,26,29)/t21-/m1/s1
InChIKeyDGYPXNGELVAEDY-OAQYLSRUSA-N
MW457.64 g/mol
LogP3.76
Rot. Bonds8

About (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 125072446) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID125072446
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1C
InChIInChI=1S/C25H35N3O3S/c1-19-12-13-24(16-20(19)2)28(32(4,30)31)21(3)25(29)26-17-22-10-6-7-11-23(22)18-27-14-8-5-9-15-27/h6-7,10-13,16,21H,5,8-9,14-15,17-18H2,1-4H3,(H,26,29)/t21-/m1/s1
InChIKeyDGYPXNGELVAEDY-OAQYLSRUSA-N
XLogP3.76
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.64
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166200
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166276
2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190550
2-(4-methoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166185
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 2973790
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166189
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125074182
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190543
2-(N-methylsulfonyl-3-nitroanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166283
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133166298
2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(2-methoxyphenyl)methyl]propanamide
CID 3610388

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (CID 125072446) is (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is Cc1ccc(N([C@H](C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)cc1C.
What is the InChIKey of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is DGYPXNGELVAEDY-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-19-12-13-24(16-20(19)2)28(32(4,30)31)21(3)25(29)26-17-22-10-6-7-11-23(22)18-27-14-8-5-9-15-27/h6-7,10-13,16,21H,5,8-9,14-15,17-18H2,1-4H3,(H,26,29)/t21-/m1/s1.
What are the key properties of (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 457.64 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 125072446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).