4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide

C21H34N2O3S2 — CID 5323352

IUPAC4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H34N2O3S2/c1-2-3-15-27-16-7-14-22-21(24)19-12-10-18(11-13-19)17-23-28(25,26)20-8-5-4-6-9-20/h4-6,8-9,18-19,23H,2-3,7,10-17H2,1H3,(H,22,24)
InChIKeyVLYPWARDUHGDNB-UHFFFAOYSA-N
MW426.65 g/mol
LogP3.81
Rot. Bonds12

About 4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide

4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide (PubChem CID 5323352) has the molecular formula C21H34N2O3S2 and a molecular weight of 426.65 g/mol. Its IUPAC name is 4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide
PubChem CID5323352
Molecular FormulaC21H34N2O3S2
Molecular Weight426.65 g/mol
Exact Mass426.20
IUPAC Name4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide
SMILESCCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H34N2O3S2/c1-2-3-15-27-16-7-14-22-21(24)19-12-10-18(11-13-19)17-23-28(25,26)20-8-5-4-6-9-20/h4-6,8-9,18-19,23H,2-3,7,10-17H2,1H3,(H,22,24)
InChIKeyVLYPWARDUHGDNB-UHFFFAOYSA-N
XLogP3.81
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.65
LogP ≤ 53.81
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-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide (CID 5323352) is 4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide is CCCCSCCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide?
The InChIKey is VLYPWARDUHGDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O3S2/c1-2-3-15-27-16-7-14-22-21(24)19-12-10-18(11-13-19)17-23-28(25,26)20-8-5-4-6-9-20/h4-6,8-9,18-19,23H,2-3,7,10-17H2,1H3,(H,22,24).
What are the key properties of 4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide?
4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide has a molecular weight of 426.65 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonamidomethyl)-N-(3-butylsulfanylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 5323352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).