N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide

C33H40F3NO5S2 — CID 90981337

IUPACN-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(SC2C(=O)CC(C3CCCC3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H40F3NO5S2/c1-20-17-28(43-29-27(38)19-32(42-30(29)39,21-9-5-6-10-21)22-11-7-8-12-22)25(31(2,3)4)18-26(20)37-44(40,41)24-15-13-23(14-16-24)33(34,35)36/h13-18,21-22,29,37H,5-12,19H2,1-4H3
InChIKeyGCOFKHKYLHUJBQ-UHFFFAOYSA-N
MW651.81 g/mol
LogP8.21
Rot. Bonds7

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

N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 90981337) has the molecular formula C33H40F3NO5S2 and a molecular weight of 651.81 g/mol. Its IUPAC name is N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID90981337
Molecular FormulaC33H40F3NO5S2
Molecular Weight651.81 g/mol
Exact Mass651.23
IUPAC NameN-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1cc(SC2C(=O)CC(C3CCCC3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H40F3NO5S2/c1-20-17-28(43-29-27(38)19-32(42-30(29)39,21-9-5-6-10-21)22-11-7-8-12-22)25(31(2,3)4)18-26(20)37-44(40,41)24-15-13-23(14-16-24)33(34,35)36/h13-18,21-22,29,37H,5-12,19H2,1-4H3
InChIKeyGCOFKHKYLHUJBQ-UHFFFAOYSA-N
XLogP8.21
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 58.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 90981337) is N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1cc(SC2C(=O)CC(C3CCCC3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GCOFKHKYLHUJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F3NO5S2/c1-20-17-28(43-29-27(38)19-32(42-30(29)39,21-9-5-6-10-21)22-11-7-8-12-22)25(31(2,3)4)18-26(20)37-44(40,41)24-15-13-23(14-16-24)33(34,35)36/h13-18,21-22,29,37H,5-12,19H2,1-4H3.
What are the key properties of N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 651.81 g/mol, XLogP of 8.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 90981337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).