2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

C25H34ClN3O3S — CID 133166298

IUPAC2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O3S/c1-4-24(29(33(3,31)32)22-13-12-19(2)23(26)16-22)25(30)27-17-20-10-6-7-11-21(20)18-28-14-8-5-9-15-28/h6-7,10-13,16,24H,4-5,8-9,14-15,17-18H2,1-3H3,(H,27,30)
InChIKeyPQUOHQLBYJUJSO-UHFFFAOYSA-N
MW492.09 g/mol
LogP4.50
Rot. Bonds9

About 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide

2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (PubChem CID 133166298) has the molecular formula C25H34ClN3O3S and a molecular weight of 492.09 g/mol. Its IUPAC name is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
PubChem CID133166298
Molecular FormulaC25H34ClN3O3S
Molecular Weight492.09 g/mol
Exact Mass491.20
IUPAC Name2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
SMILESCCC(C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C25H34ClN3O3S/c1-4-24(29(33(3,31)32)22-13-12-19(2)23(26)16-22)25(30)27-17-20-10-6-7-11-21(20)18-28-14-8-5-9-15-28/h6-7,10-13,16,24H,4-5,8-9,14-15,17-18H2,1-3H3,(H,27,30)
InChIKeyPQUOHQLBYJUJSO-UHFFFAOYSA-N
XLogP4.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.09
LogP ≤ 54.50
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
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072446
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 132663369
2-(2-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133204254
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-cyclooctylbutanamide
CID 132664767
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166276
(2R)-2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-piperidin-1-ylphenyl)butanamide
CID 100515628
(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
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166200
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]butanamide
CID 132668695
2-(3-methoxy-N-methylsulfonylanilino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133234955

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The IUPAC name of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide (CID 133166298) is 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The canonical SMILES for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is CCC(C(=O)NCc1ccccc1CN1CCCCC1)N(c1ccc(C)c(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
The InChIKey is PQUOHQLBYJUJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN3O3S/c1-4-24(29(33(3,31)32)22-13-12-19(2)23(26)16-22)25(30)27-17-20-10-6-7-11-21(20)18-28-14-8-5-9-15-28/h6-7,10-13,16,24H,4-5,8-9,14-15,17-18H2,1-3H3,(H,27,30).
What are the key properties of 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide?
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide has a molecular weight of 492.09 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 133166298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).