2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide

C30H36F3N5O6S — CID 24801689

IUPAC2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C30H36F3N5O6S/c31-30(32,33)20-12-15-23(37-27(40)18-6-2-1-3-7-18)22(16-20)29(42)35-17-26(39)36-24-8-4-5-9-25(24)38-28(41)19-10-13-21(14-11-19)45(34,43)44/h10-16,18,24-25H,1-9,17H2,(H,35,42)(H,36,39)(H,37,40)(H,38,41)(H2,34,43,44)/t24-,25+/m0/s1
InChIKeyVZVLCXRPEZHWGK-LOSJGSFVSA-N
MW651.71 g/mol
LogP3.46
Rot. Bonds9

About 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide

2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 24801689) has the molecular formula C30H36F3N5O6S and a molecular weight of 651.71 g/mol. Its IUPAC name is 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID24801689
Molecular FormulaC30H36F3N5O6S
Molecular Weight651.71 g/mol
Exact Mass651.23
IUPAC Name2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)cc1
InChIInChI=1S/C30H36F3N5O6S/c31-30(32,33)20-12-15-23(37-27(40)18-6-2-1-3-7-18)22(16-20)29(42)35-17-26(39)36-24-8-4-5-9-25(24)38-28(41)19-10-13-21(14-11-19)45(34,43)44/h10-16,18,24-25H,1-9,17H2,(H,35,42)(H,36,39)(H,37,40)(H,38,41)(H2,34,43,44)/t24-,25+/m0/s1
InChIKeyVZVLCXRPEZHWGK-LOSJGSFVSA-N
XLogP3.46
TPSA176.56 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.71
LogP ≤ 53.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide (CID 24801689) is 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide is NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)C2CCCCC2)cc1.
What is the InChIKey of 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is VZVLCXRPEZHWGK-LOSJGSFVSA-N. The full InChI is InChI=1S/C30H36F3N5O6S/c31-30(32,33)20-12-15-23(37-27(40)18-6-2-1-3-7-18)22(16-20)29(42)35-17-26(39)36-24-8-4-5-9-25(24)38-28(41)19-10-13-21(14-11-19)45(34,43)44/h10-16,18,24-25H,1-9,17H2,(H,35,42)(H,36,39)(H,37,40)(H,38,41)(H2,34,43,44)/t24-,25+/m0/s1.
What are the key properties of 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide?
2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 651.71 g/mol, XLogP of 3.46, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonylamino)-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24801689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).