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

C25H34N2O3S2 — CID 133220125

IUPAC3-(azepane-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)N1CCCCCC1
InChIInChI=1S/C25H34N2O3S2/c1-17-14-19(3)22(15-18(17)2)20(4)26-32(29,30)21-10-11-24(31-5)23(16-21)25(28)27-12-8-6-7-9-13-27/h10-11,14-16,20,26H,6-9,12-13H2,1-5H3
InChIKeyNDINVCJJUYOEFU-UHFFFAOYSA-N
MW474.69 g/mol
LogP5.39
Rot. Bonds6

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

3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide (PubChem CID 133220125) has the molecular formula C25H34N2O3S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
PubChem CID133220125
Molecular FormulaC25H34N2O3S2
Molecular Weight474.69 g/mol
Exact Mass474.20
IUPAC Name3-(azepane-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)N1CCCCCC1
InChIInChI=1S/C25H34N2O3S2/c1-17-14-19(3)22(15-18(17)2)20(4)26-32(29,30)21-10-11-24(31-5)23(16-21)25(28)27-12-8-6-7-9-13-27/h10-11,14-16,20,26H,6-9,12-13H2,1-5H3
InChIKeyNDINVCJJUYOEFU-UHFFFAOYSA-N
XLogP5.39
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 ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylpiperidine-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220124
N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 100568152
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133160792
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133230388
3-(azepane-1-carbonyl)-4-methoxy-N-[(1R)-1-(2-methoxyphenyl)ethyl]benzenesulfonamide
CID 100768633
4-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133165611
N-(3-methylbutan-2-yl)-4-methylsulfanyl-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 133249991
4-methoxy-N-[(1S)-1-(4-methylphenyl)ethyl]-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 92677584
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 46767874
2-methoxy-N-propan-2-yl-5-[1-(2,4,5-trimethylphenyl)ethylsulfamoyl]benzamide
CID 133220057
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 50947671
3-(azepane-1-carbonyl)-4-methoxy-N-[1-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 46771236

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide (CID 133220125) is 3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-(azepane-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)N1CCCCCC1.
What is the InChIKey of 3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
The InChIKey is NDINVCJJUYOEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S2/c1-17-14-19(3)22(15-18(17)2)20(4)26-32(29,30)21-10-11-24(31-5)23(16-21)25(28)27-12-8-6-7-9-13-27/h10-11,14-16,20,26H,6-9,12-13H2,1-5H3.
What are the key properties of 3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide?
3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide has a molecular weight of 474.69 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 133220125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).