3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid

C23H28N2O4S — CID 99978536

IUPAC3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1)c1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-17(19-10-6-3-7-11-19)25-21-13-12-20(23(26)27)16-22(21)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
InChIKeyIJYJSJIZOSVAJF-QGZVFWFLSA-N
MW428.55 g/mol
LogP4.73
Rot. Bonds9

About 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid

3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid (PubChem CID 99978536) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
PubChem CID99978536
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
SMILESC[C@@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1)c1ccccc1
InChIInChI=1S/C23H28N2O4S/c1-17(19-10-6-3-7-11-19)25-21-13-12-20(23(26)27)16-22(21)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
InChIKeyIJYJSJIZOSVAJF-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-(2-methylpropylamino)benzoic acid
CID 99978499
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99983395
3-(2-hydroxyethylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978634
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
CID 99978528
4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99978619
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-(pentylsulfamoyl)-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99980524
4-(1-phenylethylamino)-3-(prop-2-enylsulfamoyl)benzoic acid
CID 132654268
3-(3-methoxypropylsulfamoyl)-4-[[(1S)-1-phenylethyl]amino]benzoic acid
CID 99978937
4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99980861
4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
CID 106168036
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid (CID 99978536) is 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid is C[C@@H](Nc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1)c1ccccc1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
The InChIKey is IJYJSJIZOSVAJF-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-17(19-10-6-3-7-11-19)25-21-13-12-20(23(26)27)16-22(21)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 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid?
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(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 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid is sourced from PubChem (CID 99978536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).