3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid

C18H26N2O5S — CID 99978528

IUPAC3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H26N2O5S/c1-25-12-11-19-16-8-7-15(18(21)22)13-17(16)26(23,24)20-10-9-14-5-3-2-4-6-14/h5,7-8,13,19-20H,2-4,6,9-12H2,1H3,(H,21,22)
InChIKeyQTXNCEYQYWJDPH-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.61
Rot. Bonds10

About 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid

3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid (PubChem CID 99978528) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
PubChem CID99978528
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid
SMILESCOCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1
InChIInChI=1S/C18H26N2O5S/c1-25-12-11-19-16-8-7-15(18(21)22)13-17(16)26(23,24)20-10-9-14-5-3-2-4-6-14/h5,7-8,13,19-20H,2-4,6,9-12H2,1H3,(H,21,22)
InChIKeyQTXNCEYQYWJDPH-UHFFFAOYSA-N
XLogP2.61
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536
4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99980861
4-(2-methoxyethylamino)-3-(3-methylbutylsulfamoyl)benzoic acid
CID 99980659
4-bromo-3-[2-(cyclopenten-1-yl)ethylsulfamoyl]benzoic acid
CID 106168036
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]benzoic acid
CID 43091539
N-[2-(cyclohexen-1-yl)ethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 38105049
4-(2-methoxyethylamino)-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99979861
3-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 114009477
4-(3-ethoxypropylamino)-3-(2-methoxyethylsulfamoyl)benzoic acid
CID 99978870
3-(furan-2-ylmethylsulfamoyl)-4-(2-methoxyethylamino)benzoic acid
CID 99979694

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid (CID 99978528) is 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid is COCCNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid?
The InChIKey is QTXNCEYQYWJDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-25-12-11-19-16-8-7-15(18(21)22)13-17(16)26(23,24)20-10-9-14-5-3-2-4-6-14/h5,7-8,13,19-20H,2-4,6,9-12H2,1H3,(H,21,22).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid?
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid has a molecular weight of 382.48 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methoxyethylamino)benzoic acid is sourced from PubChem (CID 99978528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).