N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

C24H31N3O4S — CID 3741566

IUPACN-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)C(=O)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-16-5-9-22(10-6-16)32(30,31)27-13-11-20(12-14-27)24(29)25-19(4)23(28)26-21-8-7-17(2)18(3)15-21/h5-10,15,19-20H,11-14H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyINUNGSHBPIMLDP-UHFFFAOYSA-N
MW457.60 g/mol
LogP3.16
Rot. Bonds6

About N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide

N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 3741566) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID3741566
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC NameN-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)C(=O)Nc3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C24H31N3O4S/c1-16-5-9-22(10-6-16)32(30,31)27-13-11-20(12-14-27)24(29)25-19(4)23(28)26-21-8-7-17(2)18(3)15-21/h5-10,15,19-20H,11-14H2,1-4H3,(H,25,29)(H,26,28)
InChIKeyINUNGSHBPIMLDP-UHFFFAOYSA-N
XLogP3.16
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.60
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-methylphenyl)sulfonyl-N-[1-oxo-1-(4-propan-2-ylanilino)propan-2-yl]piperidine-4-carboxamide
CID 3716973
N-[1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 3751035
N-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 4295312
N-[(2R)-1-(3,4-dichloroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92508633
N-(3,4-dimethylphenyl)-1-(2,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26915423
N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 92509088
N-(3,4-dimethylphenyl)-1-[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]pyrrolidine-2-carboxamide
CID 3619605
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5389629
N-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24638766
N-(3,4-difluorophenyl)-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 24639594
1-(3,4-dimethylphenyl)-3-[2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]ethyl]urea
CID 50822722
1-(3,4-dimethoxyphenyl)sulfonyl-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 1088318

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide (CID 3741566) is N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC(C)C(=O)Nc3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is INUNGSHBPIMLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-16-5-9-22(10-6-16)32(30,31)27-13-11-20(12-14-27)24(29)25-19(4)23(28)26-21-8-7-17(2)18(3)15-21/h5-10,15,19-20H,11-14H2,1-4H3,(H,25,29)(H,26,28).
What are the key properties of N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide?
N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 457.60 g/mol, XLogP of 3.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 3741566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).