N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide

C27H35N3O3S — CID 130387627

IUPACN-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCC(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C27H35N3O3S/c28-26(29)22-8-6-19(7-9-22)18-30-27(31)23-12-16-25(17-13-23)34(32,33)24-14-10-21(11-15-24)20-4-2-1-3-5-20/h6-11,14-15,20,23,25H,1-5,12-13,16-18H2,(H3,28,29)(H,30,31)
InChIKeyNYXNFIFZIYORER-UHFFFAOYSA-N
MW481.66 g/mol
LogP4.67
Rot. Bonds7

About N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide

N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide (PubChem CID 130387627) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide
PubChem CID130387627
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C2CCC(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1
InChIInChI=1S/C27H35N3O3S/c28-26(29)22-8-6-19(7-9-22)18-30-27(31)23-12-16-25(17-13-23)34(32,33)24-14-10-21(11-15-24)20-4-2-1-3-5-20/h6-11,14-15,20,23,25H,1-5,12-13,16-18H2,(H3,28,29)(H,30,31)
InChIKeyNYXNFIFZIYORER-UHFFFAOYSA-N
XLogP4.67
TPSA113.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.66
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide (CID 130387627) is N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide is [H]/N=C(\N)c1ccc(CNC(=O)C2CCC(S(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide?
The InChIKey is NYXNFIFZIYORER-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c28-26(29)22-8-6-19(7-9-22)18-30-27(31)23-12-16-25(17-13-23)34(32,33)24-14-10-21(11-15-24)20-4-2-1-3-5-20/h6-11,14-15,20,23,25H,1-5,12-13,16-18H2,(H3,28,29)(H,30,31).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide?
N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide has a molecular weight of 481.66 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-4-(4-cyclohexylphenyl)sulfonylcyclohexane-1-carboxamide is sourced from PubChem (CID 130387627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).