tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate

C26H30F3NO4S — CID 132505850

IUPACtert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CCC(C)(C#Cc2ccccc2)CC(F)(F)F)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H30F3NO4S/c1-20-11-13-22(14-12-20)35(32,33)30(23(31)34-24(2,3)4)18-17-25(5,19-26(27,28)29)16-15-21-9-7-6-8-10-21/h6-14H,17-19H2,1-5H3
InChIKeyHSKJMEPVWHNKQO-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.32
Rot. Bonds6

About tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate

tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate (PubChem CID 132505850) has the molecular formula C26H30F3NO4S and a molecular weight of 509.59 g/mol. Its IUPAC name is tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate
PubChem CID132505850
Molecular FormulaC26H30F3NO4S
Molecular Weight509.59 g/mol
Exact Mass509.18
IUPAC Nametert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate
SMILESCc1ccc(S(=O)(=O)N(CCC(C)(C#Cc2ccccc2)CC(F)(F)F)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H30F3NO4S/c1-20-11-13-22(14-12-20)35(32,33)30(23(31)34-24(2,3)4)18-17-25(5,19-26(27,28)29)16-15-21-9-7-6-8-10-21/h6-14H,17-19H2,1-5H3
InChIKeyHSKJMEPVWHNKQO-UHFFFAOYSA-N
XLogP6.32
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate?
The IUPAC name of tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate (CID 132505850) is tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate?
The canonical SMILES for tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate is Cc1ccc(S(=O)(=O)N(CCC(C)(C#Cc2ccccc2)CC(F)(F)F)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate?
The InChIKey is HSKJMEPVWHNKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3NO4S/c1-20-11-13-22(14-12-20)35(32,33)30(23(31)34-24(2,3)4)18-17-25(5,19-26(27,28)29)16-15-21-9-7-6-8-10-21/h6-14H,17-19H2,1-5H3.
What are the key properties of tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate?
tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate has a molecular weight of 509.59 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methylphenyl)sulfonyl-N-[3-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)pent-4-ynyl]carbamate is sourced from PubChem (CID 132505850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).