4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide

C23H35ClN2O3S2 — CID 5323387

IUPAC4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCSC1CCCCC1)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H35ClN2O3S2/c24-20-11-13-22(14-12-20)31(28,29)26-17-18-7-9-19(10-8-18)23(27)25-15-4-16-30-21-5-2-1-3-6-21/h11-14,18-19,21,26H,1-10,15-17H2,(H,25,27)
InChIKeyFGRBJWBTSLESSU-UHFFFAOYSA-N
MW487.13 g/mol
LogP5.00
Rot. Bonds10

About 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide

4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide (PubChem CID 5323387) has the molecular formula C23H35ClN2O3S2 and a molecular weight of 487.13 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide
PubChem CID5323387
Molecular FormulaC23H35ClN2O3S2
Molecular Weight487.13 g/mol
Exact Mass486.18
IUPAC Name4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESO=C(NCCCSC1CCCCC1)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H35ClN2O3S2/c24-20-11-13-22(14-12-20)31(28,29)26-17-18-7-9-19(10-8-18)23(27)25-15-4-16-30-21-5-2-1-3-6-21/h11-14,18-19,21,26H,1-10,15-17H2,(H,25,27)
InChIKeyFGRBJWBTSLESSU-UHFFFAOYSA-N
XLogP5.00
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.13
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide (CID 5323387) is 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide is O=C(NCCCSC1CCCCC1)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide?
The InChIKey is FGRBJWBTSLESSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35ClN2O3S2/c24-20-11-13-22(14-12-20)31(28,29)26-17-18-7-9-19(10-8-18)23(27)25-15-4-16-30-21-5-2-1-3-6-21/h11-14,18-19,21,26H,1-10,15-17H2,(H,25,27).
What are the key properties of 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide?
4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide has a molecular weight of 487.13 g/mol, XLogP of 5.00, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonylamino]methyl]-N-(3-cyclohexylsulfanylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 5323387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).