[2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium

C32H43N2O4S+ — CID 91063586

IUPAC[2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium
SMILESCc1ccc(S(=O)(=O)[N+](C=O)(CC(=O)N(c2ccccc2)C2CCCCC2)C2C3(C)CCC(C3)C2(C)C)cc1
InChIInChI=1S/C32H43N2O4S/c1-24-15-17-28(18-16-24)39(37,38)34(23-35,30-31(2,3)25-19-20-32(30,4)21-25)22-29(36)33(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5,7-8,11-12,15-18,23,25,27,30H,6,9-10,13-14,19-22H2,1-4H3/q+1
InChIKeyFAGRNVQYNPRLIH-UHFFFAOYSA-N
MW551.77 g/mol
LogP6.24
Rot. Bonds8

About [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium

[2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium (PubChem CID 91063586) has the molecular formula C32H43N2O4S+ and a molecular weight of 551.77 g/mol. Its IUPAC name is [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium.

Molecular Properties

Compound Name[2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium
PubChem CID91063586
Molecular FormulaC32H43N2O4S+
Molecular Weight551.77 g/mol
Exact Mass551.29
IUPAC Name[2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium
SMILESCc1ccc(S(=O)(=O)[N+](C=O)(CC(=O)N(c2ccccc2)C2CCCCC2)C2C3(C)CCC(C3)C2(C)C)cc1
InChIInChI=1S/C32H43N2O4S/c1-24-15-17-28(18-16-24)39(37,38)34(23-35,30-31(2,3)25-19-20-32(30,4)21-25)22-29(36)33(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5,7-8,11-12,15-18,23,25,27,30H,6,9-10,13-14,19-22H2,1-4H3/q+1
InChIKeyFAGRNVQYNPRLIH-UHFFFAOYSA-N
XLogP6.24
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.77
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium?
The IUPAC name of [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium (CID 91063586) is [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium.
What is the SMILES notation for [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium?
The canonical SMILES for [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium is Cc1ccc(S(=O)(=O)[N+](C=O)(CC(=O)N(c2ccccc2)C2CCCCC2)C2C3(C)CCC(C3)C2(C)C)cc1.
What is the InChIKey of [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium?
The InChIKey is FAGRNVQYNPRLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N2O4S/c1-24-15-17-28(18-16-24)39(37,38)34(23-35,30-31(2,3)25-19-20-32(30,4)21-25)22-29(36)33(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5,7-8,11-12,15-18,23,25,27,30H,6,9-10,13-14,19-22H2,1-4H3/q+1.
What are the key properties of [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium?
[2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium has a molecular weight of 551.77 g/mol, XLogP of 6.24, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-cyclohexylanilino)-2-oxoethyl]-formyl-(4-methylphenyl)sulfonyl-(1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)azanium is sourced from PubChem (CID 91063586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).