3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide

C32H48FN3O3S — CID 91337643

IUPAC3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide
SMILESCCc1cc(C)c(C(C(N)=O)=C(CC(CC)C2CCCCC2)C2C=CC(NS(=O)(=O)C(C)(C)C)=CN2C)cc1F
InChIInChI=1S/C32H48FN3O3S/c1-8-22(24-13-11-10-12-14-24)18-27(30(31(34)37)26-19-28(33)23(9-2)17-21(26)3)29-16-15-25(20-36(29)7)35-40(38,39)32(4,5)6/h15-17,19-20,22,24,29,35H,8-14,18H2,1-7H3,(H2,34,37)
InChIKeyRCRNGGUDHZNJOS-UHFFFAOYSA-N
MW573.82 g/mol
LogP6.36
Rot. Bonds10

About 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide

3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide (PubChem CID 91337643) has the molecular formula C32H48FN3O3S and a molecular weight of 573.82 g/mol. Its IUPAC name is 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide.

Molecular Properties

Compound Name3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide
PubChem CID91337643
Molecular FormulaC32H48FN3O3S
Molecular Weight573.82 g/mol
Exact Mass573.34
IUPAC Name3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide
SMILESCCc1cc(C)c(C(C(N)=O)=C(CC(CC)C2CCCCC2)C2C=CC(NS(=O)(=O)C(C)(C)C)=CN2C)cc1F
InChIInChI=1S/C32H48FN3O3S/c1-8-22(24-13-11-10-12-14-24)18-27(30(31(34)37)26-19-28(33)23(9-2)17-21(26)3)29-16-15-25(20-36(29)7)35-40(38,39)32(4,5)6/h15-17,19-20,22,24,29,35H,8-14,18H2,1-7H3,(H2,34,37)
InChIKeyRCRNGGUDHZNJOS-UHFFFAOYSA-N
XLogP6.36
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.82
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide?
The IUPAC name of 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide (CID 91337643) is 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide.
What is the SMILES notation for 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide?
The canonical SMILES for 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide is CCc1cc(C)c(C(C(N)=O)=C(CC(CC)C2CCCCC2)C2C=CC(NS(=O)(=O)C(C)(C)C)=CN2C)cc1F.
What is the InChIKey of 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide?
The InChIKey is RCRNGGUDHZNJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48FN3O3S/c1-8-22(24-13-11-10-12-14-24)18-27(30(31(34)37)26-19-28(33)23(9-2)17-21(26)3)29-16-15-25(20-36(29)7)35-40(38,39)32(4,5)6/h15-17,19-20,22,24,29,35H,8-14,18H2,1-7H3,(H2,34,37).
What are the key properties of 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide?
3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide has a molecular weight of 573.82 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(tert-butylsulfonylamino)-1-methyl-2H-pyridin-2-yl]-5-cyclohexyl-2-(4-ethyl-5-fluoro-2-methylphenyl)hept-2-enamide is sourced from PubChem (CID 91337643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).