N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide

C32H42N2O4S — CID 22741464

IUPACN-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(c2ccccc2)C2CCCCC2)C(=O)C2C3(C)CCC(C3)C2(C)C)cc1
InChIInChI=1S/C32H42N2O4S/c1-23-15-17-27(18-16-23)39(37,38)33(30(36)29-31(2,3)24-19-20-32(29,4)21-24)22-28(35)34(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5,7-8,11-12,15-18,24,26,29H,6,9-10,13-14,19-22H2,1-4H3
InChIKeyBCEUXBCADJFLQY-UHFFFAOYSA-N
MW550.77 g/mol
LogP6.34
Rot. Bonds7

About N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide

N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 22741464) has the molecular formula C32H42N2O4S and a molecular weight of 550.77 g/mol. Its IUPAC name is N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID22741464
Molecular FormulaC32H42N2O4S
Molecular Weight550.77 g/mol
Exact Mass550.29
IUPAC NameN-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(c2ccccc2)C2CCCCC2)C(=O)C2C3(C)CCC(C3)C2(C)C)cc1
InChIInChI=1S/C32H42N2O4S/c1-23-15-17-27(18-16-23)39(37,38)33(30(36)29-31(2,3)24-19-20-32(29,4)21-24)22-28(35)34(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5,7-8,11-12,15-18,24,26,29H,6,9-10,13-14,19-22H2,1-4H3
InChIKeyBCEUXBCADJFLQY-UHFFFAOYSA-N
XLogP6.34
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.77
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide (CID 22741464) is N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(c2ccccc2)C2CCCCC2)C(=O)C2C3(C)CCC(C3)C2(C)C)cc1.
What is the InChIKey of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BCEUXBCADJFLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4S/c1-23-15-17-27(18-16-23)39(37,38)33(30(36)29-31(2,3)24-19-20-32(29,4)21-24)22-28(35)34(25-11-7-5-8-12-25)26-13-9-6-10-14-26/h5,7-8,11-12,15-18,24,26,29H,6,9-10,13-14,19-22H2,1-4H3.
What are the key properties of N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide?
N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 550.77 g/mol, XLogP of 6.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethyl-N-(4-methylphenyl)sulfonylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 22741464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).