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

C32H39F3N2O5S2 — CID 90830016

IUPACN-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1cc(SC2C(=O)CC(C3CCCC3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C32H39F3N2O5S2/c1-19-15-26(43-28-25(38)17-31(42-29(28)39,20-9-5-6-10-20)21-11-7-8-12-21)23(30(2,3)4)16-24(19)37-44(40,41)27-14-13-22(18-36-27)32(33,34)35/h13-16,18,20-21,28,37H,5-12,17H2,1-4H3
InChIKeyITKKIXWOKUAELE-UHFFFAOYSA-N
MW652.80 g/mol
LogP7.60
Rot. Bonds7

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

N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 90830016) has the molecular formula C32H39F3N2O5S2 and a molecular weight of 652.80 g/mol. Its IUPAC name is N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID90830016
Molecular FormulaC32H39F3N2O5S2
Molecular Weight652.80 g/mol
Exact Mass652.23
IUPAC NameN-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCc1cc(SC2C(=O)CC(C3CCCC3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C32H39F3N2O5S2/c1-19-15-26(43-28-25(38)17-31(42-29(28)39,20-9-5-6-10-20)21-11-7-8-12-21)23(30(2,3)4)16-24(19)37-44(40,41)27-14-13-22(18-36-27)32(33,34)35/h13-16,18,20-21,28,37H,5-12,17H2,1-4H3
InChIKeyITKKIXWOKUAELE-UHFFFAOYSA-N
XLogP7.60
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 57.60
H-Bond Donors ≤ 51
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-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 90830016) is N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is Cc1cc(SC2C(=O)CC(C3CCCC3)(C3CCCC3)OC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is ITKKIXWOKUAELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O5S2/c1-19-15-26(43-28-25(38)17-31(42-29(28)39,20-9-5-6-10-20)21-11-7-8-12-21)23(30(2,3)4)16-24(19)37-44(40,41)27-14-13-22(18-36-27)32(33,34)35/h13-16,18,20-21,28,37H,5-12,17H2,1-4H3.
What are the key properties of N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[5-tert-butyl-4-(6,6-dicyclopentyl-2,4-dioxooxan-3-yl)sulfanyl-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 652.80 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 90830016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).