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

C23H26F3N5O5S — CID 24801526

IUPAC2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
SMILESNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H26F3N5O5S/c24-23(25,26)14-7-10-17(27)16(11-14)22(34)29-12-20(32)30-18-3-1-2-4-19(18)31-21(33)13-5-8-15(9-6-13)37(28,35)36/h5-11,18-19H,1-4,12,27H2,(H,29,34)(H,30,32)(H,31,33)(H2,28,35,36)/t18-,19+/m0/s1
InChIKeyOVHPQIOWPGMWFS-RBUKOAKNSA-N
MW541.55 g/mol
LogP1.52
Rot. Bonds7

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

2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide (PubChem CID 24801526) has the molecular formula C23H26F3N5O5S and a molecular weight of 541.55 g/mol. Its IUPAC name is 2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
PubChem CID24801526
Molecular FormulaC23H26F3N5O5S
Molecular Weight541.55 g/mol
Exact Mass541.16
IUPAC Name2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide
SMILESNc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H26F3N5O5S/c24-23(25,26)14-7-10-17(27)16(11-14)22(34)29-12-20(32)30-18-3-1-2-4-19(18)31-21(33)13-5-8-15(9-6-13)37(28,35)36/h5-11,18-19H,1-4,12,27H2,(H,29,34)(H,30,32)(H,31,33)(H2,28,35,36)/t18-,19+/m0/s1
InChIKeyOVHPQIOWPGMWFS-RBUKOAKNSA-N
XLogP1.52
TPSA173.48 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 51.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide (CID 24801526) is 2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide is Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide?
The InChIKey is OVHPQIOWPGMWFS-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H26F3N5O5S/c24-23(25,26)14-7-10-17(27)16(11-14)22(34)29-12-20(32)30-18-3-1-2-4-19(18)31-21(33)13-5-8-15(9-6-13)37(28,35)36/h5-11,18-19H,1-4,12,27H2,(H,29,34)(H,30,32)(H,31,33)(H2,28,35,36)/t18-,19+/m0/s1.
What are the key properties of 2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide?
2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide has a molecular weight of 541.55 g/mol, XLogP of 1.52, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[2-oxo-2-[[(1S,2R)-2-[(4-sulfamoylbenzoyl)amino]cyclohexyl]amino]ethyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24801526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).