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

C21H33ClN2O3S2 — CID 5323386

IUPACN-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H33ClN2O3S2/c1-2-3-14-28-15-4-13-23-21(25)18-7-5-17(6-8-18)16-24-29(26,27)20-11-9-19(22)10-12-20/h9-12,17-18,24H,2-8,13-16H2,1H3,(H,23,25)
InChIKeyLEMZWRINSBRJLD-UHFFFAOYSA-N
MW461.09 g/mol
LogP4.46
Rot. Bonds12

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

N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (PubChem CID 5323386) has the molecular formula C21H33ClN2O3S2 and a molecular weight of 461.09 g/mol. Its IUPAC name is N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
PubChem CID5323386
Molecular FormulaC21H33ClN2O3S2
Molecular Weight461.09 g/mol
Exact Mass460.16
IUPAC NameN-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
SMILESCCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H33ClN2O3S2/c1-2-3-14-28-15-4-13-23-21(25)18-7-5-17(6-8-18)16-24-29(26,27)20-11-9-19(22)10-12-20/h9-12,17-18,24H,2-8,13-16H2,1H3,(H,23,25)
InChIKeyLEMZWRINSBRJLD-UHFFFAOYSA-N
XLogP4.46
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.09
LogP ≤ 54.46
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 N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide (CID 5323386) is N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is CCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
The InChIKey is LEMZWRINSBRJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN2O3S2/c1-2-3-14-28-15-4-13-23-21(25)18-7-5-17(6-8-18)16-24-29(26,27)20-11-9-19(22)10-12-20/h9-12,17-18,24H,2-8,13-16H2,1H3,(H,23,25).
What are the key properties of N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide?
N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide has a molecular weight of 461.09 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butylsulfanylpropyl)-4-[[(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 5323386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).