N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C24H29Cl2N3O4S — CID 92508633

IUPACN-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C)CC2)cc1
InChIInChI=1S/C24H29Cl2N3O4S/c1-15(2)22(24(31)27-18-6-9-20(25)21(26)14-18)28-23(30)17-10-12-29(13-11-17)34(32,33)19-7-4-16(3)5-8-19/h4-9,14-15,17,22H,10-13H2,1-3H3,(H,27,31)(H,28,30)/t22-/m1/s1
InChIKeyDHTKFAGHJBWDDK-JOCHJYFZSA-N
MW526.49 g/mol
LogP4.48
Rot. Bonds7

About N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 92508633) has the molecular formula C24H29Cl2N3O4S and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID92508633
Molecular FormulaC24H29Cl2N3O4S
Molecular Weight526.49 g/mol
Exact Mass525.13
IUPAC NameN-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C)CC2)cc1
InChIInChI=1S/C24H29Cl2N3O4S/c1-15(2)22(24(31)27-18-6-9-20(25)21(26)14-18)28-23(30)17-10-12-29(13-11-17)34(32,33)19-7-4-16(3)5-8-19/h4-9,14-15,17,22H,10-13H2,1-3H3,(H,27,31)(H,28,30)/t22-/m1/s1
InChIKeyDHTKFAGHJBWDDK-JOCHJYFZSA-N
XLogP4.48
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92509088
N-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24638766
N-[(2R)-3-methyl-1-(3-methylbutylamino)-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92506922
N-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3751035
N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3741566
1-(4-methylphenyl)sulfonyl-N-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]piperidine-4-carboxamide
CID 3716973
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 4295312
N-(3,4-dichlorophenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 71540946
methyl 2-chloro-5-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzoate
CID 38238190
1-(4-chlorophenyl)sulfonyl-N-[(1S)-1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 28572355
(2R)-2-[[1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]-3-methylbutanoic acid
CID 119369656
N-(3,4-difluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24639594

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 92508633) is N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C(=O)Nc3ccc(Cl)c(Cl)c3)C(C)C)CC2)cc1.
What is the InChIKey of N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is DHTKFAGHJBWDDK-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H29Cl2N3O4S/c1-15(2)22(24(31)27-18-6-9-20(25)21(26)14-18)28-23(30)17-10-12-29(13-11-17)34(32,33)19-7-4-16(3)5-8-19/h4-9,14-15,17,22H,10-13H2,1-3H3,(H,27,31)(H,28,30)/t22-/m1/s1.
What are the key properties of N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 526.49 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 92508633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).