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

C31H40N2O4S — CID 22251138

IUPACN-(benzenesulfonyl)-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)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H40N2O4S/c1-30(2)23-19-20-31(3,21-23)28(30)29(35)32(38(36,37)26-17-11-6-12-18-26)22-27(34)33(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
InChIKeyZSSJPGQRXPXLBU-UHFFFAOYSA-N
MW536.74 g/mol
LogP6.03
Rot. Bonds7

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

N-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 22251138) has the molecular formula C31H40N2O4S and a molecular weight of 536.74 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide
PubChem CID22251138
Molecular FormulaC31H40N2O4S
Molecular Weight536.74 g/mol
Exact Mass536.27
IUPAC NameN-(benzenesulfonyl)-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)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H40N2O4S/c1-30(2)23-19-20-31(3,21-23)28(30)29(35)32(38(36,37)26-17-11-6-12-18-26)22-27(34)33(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
InChIKeyZSSJPGQRXPXLBU-UHFFFAOYSA-N
XLogP6.03
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.74
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide (CID 22251138) is N-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-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)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is ZSSJPGQRXPXLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2O4S/c1-30(2)23-19-20-31(3,21-23)28(30)29(35)32(38(36,37)26-17-11-6-12-18-26)22-27(34)33(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-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide?
N-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 536.74 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-[2-(N-cyclohexylanilino)-2-oxoethyl]-1,3,3-trimethylbicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 22251138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).