4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide

C23H37N3O4S2 — CID 24761998

IUPAC4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C23H37N3O4S2/c1-3-4-15-31-16-5-14-24-23(28)20-8-6-19(7-9-20)17-25-32(29,30)22-12-10-21(11-13-22)26-18(2)27/h10-13,19-20,25H,3-9,14-17H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyIRNGVYXSYNUIIW-UHFFFAOYSA-N
MW483.70 g/mol
LogP3.77
Rot. Bonds13

About 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide

4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide (PubChem CID 24761998) has the molecular formula C23H37N3O4S2 and a molecular weight of 483.70 g/mol. Its IUPAC name is 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide
PubChem CID24761998
Molecular FormulaC23H37N3O4S2
Molecular Weight483.70 g/mol
Exact Mass483.22
IUPAC Name4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIInChI=1S/C23H37N3O4S2/c1-3-4-15-31-16-5-14-24-23(28)20-8-6-19(7-9-20)17-25-32(29,30)22-12-10-21(11-13-22)26-18(2)27/h10-13,19-20,25H,3-9,14-17H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyIRNGVYXSYNUIIW-UHFFFAOYSA-N
XLogP3.77
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.70
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide (CID 24761998) is 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide is CCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1.
What is the InChIKey of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide?
The InChIKey is IRNGVYXSYNUIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O4S2/c1-3-4-15-31-16-5-14-24-23(28)20-8-6-19(7-9-20)17-25-32(29,30)22-12-10-21(11-13-22)26-18(2)27/h10-13,19-20,25H,3-9,14-17H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide?
4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide has a molecular weight of 483.70 g/mol, XLogP of 3.77, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-acetamidophenyl)sulfonylamino]methyl]-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 24761998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).