5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide

C35H38N2O5S2 — CID 143192254

IUPAC5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide
SMILESCC(C)(C)c1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(SN3CCC(Cc4ccccc4)CC3)cc(O)c2O)cc1
InChIInChI=1S/C35H38N2O5S2/c1-35(2,3)30-11-7-8-12-32(30)44(41,42)28-15-13-26(14-16-28)36-34(40)29-22-27(23-31(38)33(29)39)43-37-19-17-25(18-20-37)21-24-9-5-4-6-10-24/h4-16,22-23,25,38-39H,17-21H2,1-3H3,(H,36,40)
InChIKeyVMGCDUKQIYBRPM-UHFFFAOYSA-N
MW630.83 g/mol
LogP7.44
Rot. Bonds8

About 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide

5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide (PubChem CID 143192254) has the molecular formula C35H38N2O5S2 and a molecular weight of 630.83 g/mol. Its IUPAC name is 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide.

Molecular Properties

Compound Name5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide
PubChem CID143192254
Molecular FormulaC35H38N2O5S2
Molecular Weight630.83 g/mol
Exact Mass630.22
IUPAC Name5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide
SMILESCC(C)(C)c1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(SN3CCC(Cc4ccccc4)CC3)cc(O)c2O)cc1
InChIInChI=1S/C35H38N2O5S2/c1-35(2,3)30-11-7-8-12-32(30)44(41,42)28-15-13-26(14-16-28)36-34(40)29-22-27(23-31(38)33(29)39)43-37-19-17-25(18-20-37)21-24-9-5-4-6-10-24/h4-16,22-23,25,38-39H,17-21H2,1-3H3,(H,36,40)
InChIKeyVMGCDUKQIYBRPM-UHFFFAOYSA-N
XLogP7.44
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.83
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-benzyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3,4-trihydroxybenzamide
CID 58626283
5-(4-benzylpiperidin-1-yl)sulfonyl-N-[4-(4-benzylpiperidin-1-yl)sulfonyl-2-hydroxyphenyl]-2,3-dihydroxybenzamide
CID 58626273
2-(4-benzylpiperidin-1-yl)-N-(4-tert-butylphenyl)-2-oxoacetamide
CID 108507060
4-benzyl-N-(2-tert-butylphenyl)piperidine-1-carboxamide
CID 3455496
N-[4-(2-tert-butylphenyl)sulfonylphenyl]-3-hydroxy-2,4-dimethoxy-5-[(2-propan-2-ylphenyl)methyl]benzamide
CID 143192321
N-[4-(benzylamino)phenyl]-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 69100099
tert-butyl N-[4-[[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]amino]phenyl]carbamate
CID 69100254
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
N-[4-(4-benzylpiperidin-1-yl)sulfonylphenyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 26906391
3-(4-benzylpiperidin-1-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 3436224
N-(4-anilinophenyl)-2-(4-benzylpiperidin-1-yl)-2-oxoacetamide
CID 108507023
N-[4-(4-benzylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2,4-dichlorobenzamide
CID 3993970

Frequently Asked Questions

What is the IUPAC name of 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide?
The IUPAC name of 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide (CID 143192254) is 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide.
What is the SMILES notation for 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide?
The canonical SMILES for 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide is CC(C)(C)c1ccccc1S(=O)(=O)c1ccc(NC(=O)c2cc(SN3CCC(Cc4ccccc4)CC3)cc(O)c2O)cc1.
What is the InChIKey of 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide?
The InChIKey is VMGCDUKQIYBRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O5S2/c1-35(2,3)30-11-7-8-12-32(30)44(41,42)28-15-13-26(14-16-28)36-34(40)29-22-27(23-31(38)33(29)39)43-37-19-17-25(18-20-37)21-24-9-5-4-6-10-24/h4-16,22-23,25,38-39H,17-21H2,1-3H3,(H,36,40).
What are the key properties of 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide?
5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide has a molecular weight of 630.83 g/mol, XLogP of 7.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-benzylpiperidin-1-yl)sulfanyl-N-[4-(2-tert-butylphenyl)sulfonylphenyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 143192254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).