4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid

C20H30N2O4S — CID 99980861

IUPAC4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
SMILESCCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCC1=CCCCC1
InChIInChI=1S/C20H30N2O4S/c1-3-7-15(2)22-27(25,26)19-14-17(20(23)24)10-11-18(19)21-13-12-16-8-5-4-6-9-16/h8,10-11,14-15,21-22H,3-7,9,12-13H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyAMIKALMFJUIBHL-HNNXBMFYSA-N
MW394.54 g/mol
LogP4.15
Rot. Bonds10

About 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid

4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid (PubChem CID 99980861) has the molecular formula C20H30N2O4S and a molecular weight of 394.54 g/mol. Its IUPAC name is 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
PubChem CID99980861
Molecular FormulaC20H30N2O4S
Molecular Weight394.54 g/mol
Exact Mass394.19
IUPAC Name4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
SMILESCCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCC1=CCCCC1
InChIInChI=1S/C20H30N2O4S/c1-3-7-15(2)22-27(25,26)19-14-17(20(23)24)10-11-18(19)21-13-12-16-8-5-4-6-9-16/h8,10-11,14-15,21-22H,3-7,9,12-13H2,1-2H3,(H,23,24)/t15-/m0/s1
InChIKeyAMIKALMFJUIBHL-HNNXBMFYSA-N
XLogP4.15
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.54
LogP ≤ 54.15
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

2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132659954
3-[[(2R)-pentan-2-yl]sulfamoyl]-4-(propylamino)benzoic acid
CID 99980772
4-(2-hydroxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651462
4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99978619
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
CID 99978499
4-(2-methoxyethylamino)-3-(pentan-2-ylsulfamoyl)benzoic acid
CID 132652558
5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 99982228
4-[[(2S)-pentan-2-yl]amino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99981030
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
CID 99978528
4-[[(2S)-pentan-2-yl]amino]-3-(propan-2-ylsulfamoyl)benzoic acid
CID 99977552
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536
3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 114009477

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid (CID 99980861) is 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid is CCC[C@H](C)NS(=O)(=O)c1cc(C(=O)O)ccc1NCCC1=CCCCC1.
What is the InChIKey of 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid?
The InChIKey is AMIKALMFJUIBHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H30N2O4S/c1-3-7-15(2)22-27(25,26)19-14-17(20(23)24)10-11-18(19)21-13-12-16-8-5-4-6-9-16/h8,10-11,14-15,21-22H,3-7,9,12-13H2,1-2H3,(H,23,24)/t15-/m0/s1.
What are the key properties of 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid?
4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid has a molecular weight of 394.54 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid is sourced from PubChem (CID 99980861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).