2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

C25H35N3O3S — CID 133166200

IUPAC2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(C)c(N(C(C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C25H35N3O3S/c1-19-12-13-20(2)24(16-19)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)
InChIKeyDGQQEMZNIQXRQF-UHFFFAOYSA-N
MW457.64 g/mol
LogP3.76
Rot. Bonds8

About 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 133166200) has the molecular formula C25H35N3O3S and a molecular weight of 457.64 g/mol. Its IUPAC name is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID133166200
Molecular FormulaC25H35N3O3S
Molecular Weight457.64 g/mol
Exact Mass457.24
IUPAC Name2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCc1ccc(C)c(N(C(C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C25H35N3O3S/c1-19-12-13-20(2)24(16-19)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)
InChIKeyDGQQEMZNIQXRQF-UHFFFAOYSA-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

(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072461
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072446
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166276
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166274
2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190550
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189180
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125070911
(2S)-2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[3-(4-methylpiperazin-1-yl)propyl]propanamide
CID 92764890
2-(4-methoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166185
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166189
2-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190354
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125074182

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (CID 133166200) is 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is Cc1ccc(C)c(N(C(C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is DGQQEMZNIQXRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3S/c1-19-12-13-20(2)24(16-19)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).
What are the key properties of 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
2-(2,5-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 2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 133166200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).