N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide

C32H40N2O5S — CID 87923100

IUPACN-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2C(=O)N(CC(=O)N(c1ccccc1)C1CCCCC1)C(=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H40N2O5S/c1-31(2)23-19-20-32(3,21-23)28(31)29(36)33(30(37)40(38,39)26-17-11-6-12-18-26)22-27(35)34(24-13-7-4-8-14-24)25-15-9-5-10-16-25/h4,6-8,11-14,17-18,23,25,28H,5,9-10,15-16,19-22H2,1-3H3
InChIKeyBMYHCKGCYSHVPX-UHFFFAOYSA-N
MW564.75 g/mol
LogP6.24
Rot. Bonds6

About N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide

N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 87923100) has the molecular formula C32H40N2O5S and a molecular weight of 564.75 g/mol. Its IUPAC name is N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID87923100
Molecular FormulaC32H40N2O5S
Molecular Weight564.75 g/mol
Exact Mass564.27
IUPAC NameN-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide
SMILESCC12CCC(C1)C(C)(C)C2C(=O)N(CC(=O)N(c1ccccc1)C1CCCCC1)C(=O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C32H40N2O5S/c1-31(2)23-19-20-32(3,21-23)28(31)29(36)33(30(37)40(38,39)26-17-11-6-12-18-26)22-27(35)34(24-13-7-4-8-14-24)25-15-9-5-10-16-25/h4,6-8,11-14,17-18,23,25,28H,5,9-10,15-16,19-22H2,1-3H3
InChIKeyBMYHCKGCYSHVPX-UHFFFAOYSA-N
XLogP6.24
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.75
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide (CID 87923100) is N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide is CC12CCC(C1)C(C)(C)C2C(=O)N(CC(=O)N(c1ccccc1)C1CCCCC1)C(=O)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BMYHCKGCYSHVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O5S/c1-31(2)23-19-20-32(3,21-23)28(31)29(36)33(30(37)40(38,39)26-17-11-6-12-18-26)22-27(35)34(24-13-7-4-8-14-24)25-15-9-5-10-16-25/h4,6-8,11-14,17-18,23,25,28H,5,9-10,15-16,19-22H2,1-3H3.
What are the key properties of N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 564.75 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonylcarbonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 87923100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).