4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide

C26H35N3O3S2 — CID 46767874

IUPAC4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C26H35N3O3S2/c1-33-25-13-12-23(18-24(25)26(30)29-16-6-3-7-17-29)34(31,32)27-19-21-8-10-22(11-9-21)20-28-14-4-2-5-15-28/h8-13,18,27H,2-7,14-17,19-20H2,1H3
InChIKeyLKAZUCYXSHSCEF-UHFFFAOYSA-N
MW501.72 g/mol
LogP4.50
Rot. Bonds8

About 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide

4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide (PubChem CID 46767874) has the molecular formula C26H35N3O3S2 and a molecular weight of 501.72 g/mol. Its IUPAC name is 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
PubChem CID46767874
Molecular FormulaC26H35N3O3S2
Molecular Weight501.72 g/mol
Exact Mass501.21
IUPAC Name4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
SMILESCSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCCCC1
InChIInChI=1S/C26H35N3O3S2/c1-33-25-13-12-23(18-24(25)26(30)29-16-6-3-7-17-29)34(31,32)27-19-21-8-10-22(11-9-21)20-28-14-4-2-5-15-28/h8-13,18,27H,2-7,14-17,19-20H2,1H3
InChIKeyLKAZUCYXSHSCEF-UHFFFAOYSA-N
XLogP4.50
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.72
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide with MolForge

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Related Compounds

N-[(2S)-3-methylbutan-2-yl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 100568152
N-[(4-fluorophenyl)methyl]-4-methoxy-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 53280909
N-[1-(4-ethylphenyl)ethyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133160792
N-(2-ethylhexyl)-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 133229560
N-benzyl-4-(piperidin-1-ylmethyl)benzenesulfonamide
CID 71050440
N-[4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylsulfamoyl]phenyl]acetamide
CID 26531816
3-fluoro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096859
3-(azepane-1-carbonyl)-4-methylsulfanyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzenesulfonamide
CID 133220125
1-acetyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2,3-dihydroindole-5-sulfonamide
CID 26539719
4-chloro-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide
CID 18096857
N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 26531885
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfanyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 50947671

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The IUPAC name of 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide (CID 46767874) is 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide is CSc1ccc(S(=O)(=O)NCc2ccc(CN3CCCCC3)cc2)cc1C(=O)N1CCCCC1.
What is the InChIKey of 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
The InChIKey is LKAZUCYXSHSCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S2/c1-33-25-13-12-23(18-24(25)26(30)29-16-6-3-7-17-29)34(31,32)27-19-21-8-10-22(11-9-21)20-28-14-4-2-5-15-28/h8-13,18,27H,2-7,14-17,19-20H2,1H3.
What are the key properties of 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide?
4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide has a molecular weight of 501.72 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-3-(piperidine-1-carbonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 46767874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).