N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

C23H25F3N4O5S — CID 24801525

IUPACN-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N4O5S/c24-23(25,26)16-5-3-4-15(12-16)21(32)28-13-20(31)29-18-6-1-2-7-19(18)30-22(33)14-8-10-17(11-9-14)36(27,34)35/h3-5,8-12,18-19H,1-2,6-7,13H2,(H,28,32)(H,29,31)(H,30,33)(H2,27,34,35)/t18-,19+/m0/s1
InChIKeyPPDRAKVBMOGGQJ-RBUKOAKNSA-N
MW526.54 g/mol
LogP1.94
Rot. Bonds7

About N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide

N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 24801525) has the molecular formula C23H25F3N4O5S and a molecular weight of 526.54 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
PubChem CID24801525
Molecular FormulaC23H25F3N4O5S
Molecular Weight526.54 g/mol
Exact Mass526.15
IUPAC NameN-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H25F3N4O5S/c24-23(25,26)16-5-3-4-15(12-16)21(32)28-13-20(31)29-18-6-1-2-7-19(18)30-22(33)14-8-10-17(11-9-14)36(27,34)35/h3-5,8-12,18-19H,1-2,6-7,13H2,(H,28,32)(H,29,31)(H,30,33)(H2,27,34,35)/t18-,19+/m0/s1
InChIKeyPPDRAKVBMOGGQJ-RBUKOAKNSA-N
XLogP1.94
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.54
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide (CID 24801525) is N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is NS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is PPDRAKVBMOGGQJ-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H25F3N4O5S/c24-23(25,26)16-5-3-4-15(12-16)21(32)28-13-20(31)29-18-6-1-2-7-19(18)30-22(33)14-8-10-17(11-9-14)36(27,34)35/h3-5,8-12,18-19H,1-2,6-7,13H2,(H,28,32)(H,29,31)(H,30,33)(H2,27,34,35)/t18-,19+/m0/s1.
What are the key properties of N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide?
N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 526.54 g/mol, XLogP of 1.94, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 24801525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).