3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide

C25H34N2O3S2 — CID 133220124

IUPAC3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NC(C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C25H34N2O3S2/c1-16-9-11-27(12-10-16)25(28)23-15-21(7-8-24(23)31-6)32(29,30)26-20(5)22-14-18(3)17(2)13-19(22)4/h7-8,13-16,20,26H,9-12H2,1-6H3
InChIKeyGJFVWJFQQGQGRQ-UHFFFAOYSA-N
MW474.69 g/mol
LogP5.25
Rot. Bonds6

About 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide

3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide (PubChem CID 133220124) has the molecular formula C25H34N2O3S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
PubChem CID133220124
Molecular FormulaC25H34N2O3S2
Molecular Weight474.69 g/mol
Exact Mass474.20
IUPAC Name3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NC(C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCC(C)CC1
InChIInChI=1S/C25H34N2O3S2/c1-16-9-11-27(12-10-16)25(28)23-15-21(7-8-24(23)31-6)32(29,30)26-20(5)22-14-18(3)17(2)13-19(22)4/h7-8,13-16,20,26H,9-12H2,1-6H3
InChIKeyGJFVWJFQQGQGRQ-UHFFFAOYSA-N
XLogP5.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.69
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220125
4-methoxy-N-[1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)ethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 133186544
3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-(2-phenylpropyl)benzenesulfonamide
CID 133229568
N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 100568152
4-methoxy-N-[(2R)-3-methylbutan-2-yl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 100566892
4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133165611
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133160792
N-(3-methylbutan-2-yl)-4-methylsulfanyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133249991
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133230388
4-methoxy-N-[(S)-(2-methylphenyl)-phenylmethyl]-3-(4-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 28567240
4-methoxy-3-(4-methylpiperidine-1-carbonyl)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 21367610
2-methoxy-N-propan-2-yl-5-[1-(2,4,5-trimethylphenyl)ethylsulfamoyl]benzamide
CID 133220057

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide (CID 133220124) is 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide is CSc1ccc(S(=O)(=O)NC(C)c2cc(C)c(C)cc2C)cc1C(=O)N1CCC(C)CC1.
What is the InChIKey of 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
The InChIKey is GJFVWJFQQGQGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S2/c1-16-9-11-27(12-10-16)25(28)23-15-21(7-8-24(23)31-6)32(29,30)26-20(5)22-14-18(3)17(2)13-19(22)4/h7-8,13-16,20,26H,9-12H2,1-6H3.
What are the key properties of 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide has a molecular weight of 474.69 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 133220124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).