5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid

C23H28N2O4S — CID 99983395

IUPAC5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-17(19-10-6-3-7-11-19)25-22-13-12-20(16-21(22)23(26)27)30(28,29)24-15-14-18-8-4-2-5-9-18/h3,6-8,10-13,16-17,24-25H,2,4-5,9,14-15H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyWXNQEJSTFTZPTE-QGZVFWFLSA-N
MW428.55 g/mol
LogP4.73
Rot. Bonds9

About 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid

5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid (PubChem CID 99983395) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid.

Molecular Properties

Compound Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
PubChem CID99983395
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O)c1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-17(19-10-6-3-7-11-19)25-22-13-12-20(16-21(22)23(26)27)30(28,29)24-15-14-18-8-4-2-5-9-18/h3,6-8,10-13,16-17,24-25H,2,4-5,9,14-15H2,1H3,(H,26,27)/t17-/m1/s1
InChIKeyWXNQEJSTFTZPTE-QGZVFWFLSA-N
XLogP4.73
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
CID 99988628
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
CID 99983404
2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
CID 99981613
5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 99982228
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983421
2-(1-phenylethylamino)-5-(phenylsulfamoyl)benzoic acid
CID 133144406
2-[[(1S)-1-phenylethyl]amino]-5-[[(1S)-1-phenylethyl]sulfamoyl]benzoic acid
CID 99984493
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132659954
4-[2-(cyclohexen-1-yl)ethylsulfamoyl]-N-phenylbenzamide
CID 109059673
N-[2-(cyclohexen-1-yl)ethyl]-3-methylsulfonylbenzenesulfonamide
CID 110759188

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid?
The IUPAC name of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid (CID 99983395) is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid.
What is the SMILES notation for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid?
The canonical SMILES for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid is C[C@@H](Nc1ccc(S(=O)(=O)NCCC2=CCCCC2)cc1C(=O)O)c1ccccc1.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid?
The InChIKey is WXNQEJSTFTZPTE-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17(19-10-6-3-7-11-19)25-22-13-12-20(16-21(22)23(26)27)30(28,29)24-15-14-18-8-4-2-5-9-18/h3,6-8,10-13,16-17,24-25H,2,4-5,9,14-15H2,1H3,(H,26,27)/t17-/m1/s1.
What are the key properties of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid?
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid has a molecular weight of 428.55 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid is sourced from PubChem (CID 99983395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).