4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide

C27H39N3O3S — CID 20968684

IUPAC4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide
SMILESCC(C)N(CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C27H39N3O3S/c1-22(2)30(21-24-10-5-3-6-11-24)19-9-18-28-27(31)25-16-14-23(15-17-25)20-29-34(32,33)26-12-7-4-8-13-26/h3-8,10-13,22-23,25,29H,9,14-21H2,1-2H3,(H,28,31)
InChIKeyNPZJQHNOWNOSOR-UHFFFAOYSA-N
MW485.69 g/mol
LogP4.19
Rot. Bonds12

About 4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide

4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide (PubChem CID 20968684) has the molecular formula C27H39N3O3S and a molecular weight of 485.69 g/mol. Its IUPAC name is 4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide
PubChem CID20968684
Molecular FormulaC27H39N3O3S
Molecular Weight485.69 g/mol
Exact Mass485.27
IUPAC Name4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide
SMILESCC(C)N(CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)Cc1ccccc1
InChIInChI=1S/C27H39N3O3S/c1-22(2)30(21-24-10-5-3-6-11-24)19-9-18-28-27(31)25-16-14-23(15-17-25)20-29-34(32,33)26-12-7-4-8-13-26/h3-8,10-13,22-23,25,29H,9,14-21H2,1-2H3,(H,28,31)
InChIKeyNPZJQHNOWNOSOR-UHFFFAOYSA-N
XLogP4.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.69
LogP ≤ 54.19
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-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide?
The IUPAC name of 4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide (CID 20968684) is 4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide is CC(C)N(CCCNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)Cc1ccccc1.
What is the InChIKey of 4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide?
The InChIKey is NPZJQHNOWNOSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3S/c1-22(2)30(21-24-10-5-3-6-11-24)19-9-18-28-27(31)25-16-14-23(15-17-25)20-29-34(32,33)26-12-7-4-8-13-26/h3-8,10-13,22-23,25,29H,9,14-21H2,1-2H3,(H,28,31).
What are the key properties of 4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide?
4-(benzenesulfonamidomethyl)-N-[3-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide has a molecular weight of 485.69 g/mol, XLogP of 4.19, 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-[benzyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 20968684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).