4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide

C17H23F3N2O3S — CID 71040482

IUPAC4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1C=CC(C(=O)N[C@H]2C=CC(C(F)(F)F)=CC2)CC1
InChIInChI=1S/C17H23F3N2O3S/c1-11(2)26(24,25)22-15-7-3-12(4-8-15)16(23)21-14-9-5-13(6-10-14)17(18,19)20/h3,5-7,9,11-12,14-15,22H,4,8,10H2,1-2H3,(H,21,23)/t12?,14-,15?/m0/s1
InChIKeyNXMICXIVMYAXCQ-BLZCZZARSA-N
MW392.44 g/mol
LogP2.58
Rot. Bonds5

About 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide

4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide (PubChem CID 71040482) has the molecular formula C17H23F3N2O3S and a molecular weight of 392.44 g/mol. Its IUPAC name is 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide.

Molecular Properties

Compound Name4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
PubChem CID71040482
Molecular FormulaC17H23F3N2O3S
Molecular Weight392.44 g/mol
Exact Mass392.14
IUPAC Name4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide
SMILESCC(C)S(=O)(=O)NC1C=CC(C(=O)N[C@H]2C=CC(C(F)(F)F)=CC2)CC1
InChIInChI=1S/C17H23F3N2O3S/c1-11(2)26(24,25)22-15-7-3-12(4-8-15)16(23)21-14-9-5-13(6-10-14)17(18,19)20/h3,5-7,9,11-12,14-15,22H,4,8,10H2,1-2H3,(H,21,23)/t12?,14-,15?/m0/s1
InChIKeyNXMICXIVMYAXCQ-BLZCZZARSA-N
XLogP2.58
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide?
The IUPAC name of 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide (CID 71040482) is 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide.
What is the SMILES notation for 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide?
The canonical SMILES for 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide is CC(C)S(=O)(=O)NC1C=CC(C(=O)N[C@H]2C=CC(C(F)(F)F)=CC2)CC1.
What is the InChIKey of 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide?
The InChIKey is NXMICXIVMYAXCQ-BLZCZZARSA-N. The full InChI is InChI=1S/C17H23F3N2O3S/c1-11(2)26(24,25)22-15-7-3-12(4-8-15)16(23)21-14-9-5-13(6-10-14)17(18,19)20/h3,5-7,9,11-12,14-15,22H,4,8,10H2,1-2H3,(H,21,23)/t12?,14-,15?/m0/s1.
What are the key properties of 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide?
4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide has a molecular weight of 392.44 g/mol, XLogP of 2.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(propan-2-ylsulfonylamino)-N-[(1R)-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]cyclohex-2-ene-1-carboxamide is sourced from PubChem (CID 71040482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).