N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide

C35H41NO6S2 — CID 91610694

IUPACN-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccccc2)cc(C(C)(C)C)cc1SC1C(=O)CC(CCc2ccc(O)cc2)(C2CCCC2)OC1=O
InChIInChI=1S/C35H41NO6S2/c1-23-29(36-44(40,41)28-12-6-5-7-13-28)20-26(34(2,3)4)21-31(23)43-32-30(38)22-35(42-33(32)39,25-10-8-9-11-25)19-18-24-14-16-27(37)17-15-24/h5-7,12-17,20-21,25,32,36-37H,8-11,18-19,22H2,1-4H3
InChIKeyVXEDEHPJJBAZIW-UHFFFAOYSA-N
MW635.85 g/mol
LogP7.34
Rot. Bonds9

About N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide

N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide (PubChem CID 91610694) has the molecular formula C35H41NO6S2 and a molecular weight of 635.85 g/mol. Its IUPAC name is N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide
PubChem CID91610694
Molecular FormulaC35H41NO6S2
Molecular Weight635.85 g/mol
Exact Mass635.24
IUPAC NameN-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide
SMILESCc1c(NS(=O)(=O)c2ccccc2)cc(C(C)(C)C)cc1SC1C(=O)CC(CCc2ccc(O)cc2)(C2CCCC2)OC1=O
InChIInChI=1S/C35H41NO6S2/c1-23-29(36-44(40,41)28-12-6-5-7-13-28)20-26(34(2,3)4)21-31(23)43-32-30(38)22-35(42-33(32)39,25-10-8-9-11-25)19-18-24-14-16-27(37)17-15-24/h5-7,12-17,20-21,25,32,36-37H,8-11,18-19,22H2,1-4H3
InChIKeyVXEDEHPJJBAZIW-UHFFFAOYSA-N
XLogP7.34
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.85
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide?
The IUPAC name of N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide (CID 91610694) is N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide.
What is the SMILES notation for N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide?
The canonical SMILES for N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide is Cc1c(NS(=O)(=O)c2ccccc2)cc(C(C)(C)C)cc1SC1C(=O)CC(CCc2ccc(O)cc2)(C2CCCC2)OC1=O.
What is the InChIKey of N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide?
The InChIKey is VXEDEHPJJBAZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO6S2/c1-23-29(36-44(40,41)28-12-6-5-7-13-28)20-26(34(2,3)4)21-31(23)43-32-30(38)22-35(42-33(32)39,25-10-8-9-11-25)19-18-24-14-16-27(37)17-15-24/h5-7,12-17,20-21,25,32,36-37H,8-11,18-19,22H2,1-4H3.
What are the key properties of N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide?
N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide has a molecular weight of 635.85 g/mol, XLogP of 7.34, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-[6-cyclopentyl-6-[2-(4-hydroxyphenyl)ethyl]-2,4-dioxooxan-3-yl]sulfanyl-2-methylphenyl]benzenesulfonamide is sourced from PubChem (CID 91610694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).