cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide

C55H61ClN4O10S2 — CID 162176461

IUPACcyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide
SMILESC.NS(=O)(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2)c1.O=C(Cl)C1CCCCC1.O=C(Nc1ccccc1S(=O)(=O)NC(=O)C1CCCCC1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H28N2O5S.C20H18N2O4S.C7H11ClO.CH4/c30-26(22-14-9-15-23(18-22)34-19-20-10-3-1-4-11-20)28-24-16-7-8-17-25(24)35(32,33)29-27(31)21-12-5-2-6-13-21;21-27(24,25)19-12-5-4-11-18(19)22-20(23)16-9-6-10-17(13-16)26-14-15-7-2-1-3-8-15;8-7(9)6-4-2-1-3-5-6;/h1,3-4,7-11,14-18,21H,2,5-6,12-13,19H2,(H,28,30)(H,29,31);1-13H,14H2,(H,22,23)(H2,21,24,25);6H,1-5H2;1H4
InChIKeyZOLPISJUZROIOA-UHFFFAOYSA-N
MW1037.70 g/mol
LogP11.04
Rot. Bonds15

About cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide

cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide (PubChem CID 162176461) has the molecular formula C55H61ClN4O10S2 and a molecular weight of 1037.70 g/mol. Its IUPAC name is cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide.

Molecular Properties

Compound Namecyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide
PubChem CID162176461
Molecular FormulaC55H61ClN4O10S2
Molecular Weight1037.70 g/mol
Exact Mass1036.35
IUPAC Namecyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide
SMILESC.NS(=O)(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2)c1.O=C(Cl)C1CCCCC1.O=C(Nc1ccccc1S(=O)(=O)NC(=O)C1CCCCC1)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C27H28N2O5S.C20H18N2O4S.C7H11ClO.CH4/c30-26(22-14-9-15-23(18-22)34-19-20-10-3-1-4-11-20)28-24-16-7-8-17-25(24)35(32,33)29-27(31)21-12-5-2-6-13-21;21-27(24,25)19-12-5-4-11-18(19)22-20(23)16-9-6-10-17(13-16)26-14-15-7-2-1-3-8-15;8-7(9)6-4-2-1-3-5-6;/h1,3-4,7-11,14-18,21H,2,5-6,12-13,19H2,(H,28,30)(H,29,31);1-13H,14H2,(H,22,23)(H2,21,24,25);6H,1-5H2;1H4
InChIKeyZOLPISJUZROIOA-UHFFFAOYSA-N
XLogP11.04
TPSA217.13 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.70
LogP ≤ 511.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 3296520
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Frequently Asked Questions

What is the IUPAC name of cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide?
The IUPAC name of cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide (CID 162176461) is cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide.
What is the SMILES notation for cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide?
The canonical SMILES for cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide is C.NS(=O)(=O)c1ccccc1NC(=O)c1cccc(OCc2ccccc2)c1.O=C(Cl)C1CCCCC1.O=C(Nc1ccccc1S(=O)(=O)NC(=O)C1CCCCC1)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide?
The InChIKey is ZOLPISJUZROIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5S.C20H18N2O4S.C7H11ClO.CH4/c30-26(22-14-9-15-23(18-22)34-19-20-10-3-1-4-11-20)28-24-16-7-8-17-25(24)35(32,33)29-27(31)21-12-5-2-6-13-21;21-27(24,25)19-12-5-4-11-18(19)22-20(23)16-9-6-10-17(13-16)26-14-15-7-2-1-3-8-15;8-7(9)6-4-2-1-3-5-6;/h1,3-4,7-11,14-18,21H,2,5-6,12-13,19H2,(H,28,30)(H,29,31);1-13H,14H2,(H,22,23)(H2,21,24,25);6H,1-5H2;1H4.
What are the key properties of cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide?
cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide has a molecular weight of 1037.70 g/mol, XLogP of 11.04, 15 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarbonyl chloride;N-[2-(cyclohexanecarbonylsulfamoyl)phenyl]-3-phenylmethoxybenzamide;methane;3-phenylmethoxy-N-(2-sulfamoylphenyl)benzamide is sourced from PubChem (CID 162176461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).