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

C19H28N2O4S — CID 99978499

IUPAC3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H28N2O4S/c1-14(2)13-20-17-9-8-16(19(22)23)12-18(17)26(24,25)21-11-10-15-6-4-3-5-7-15/h6,8-9,12,14,20-21H,3-5,7,10-11,13H2,1-2H3,(H,22,23)
InChIKeyJFIIXKLCVFUBAB-UHFFFAOYSA-N
MW380.51 g/mol
LogP3.62
Rot. Bonds9

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

3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid (PubChem CID 99978499) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
PubChem CID99978499
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid
SMILESCC(C)CNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1
InChIInChI=1S/C19H28N2O4S/c1-14(2)13-20-17-9-8-16(19(22)23)12-18(17)26(24,25)21-11-10-15-6-4-3-5-7-15/h6,8-9,12,14,20-21H,3-5,7,10-11,13H2,1-2H3,(H,22,23)
InChIKeyJFIIXKLCVFUBAB-UHFFFAOYSA-N
XLogP3.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 53.62
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-methoxyethylamino)benzoic acid
CID 99978528
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99978536
4-[2-(cyclohexen-1-yl)ethylamino]-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 99978619
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-bromo-4-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
CID 114009477
3-(tert-butylsulfamoyl)-4-(2-methylpropylamino)benzoic acid
CID 99977977
4-(butylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977684
4-(cyclopropylamino)-3-(2-methylpropylsulfamoyl)benzoic acid
CID 99977705
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99983395
2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
CID 99981613
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
CID 99979401

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid (CID 99978499) is 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid is CC(C)CNc1ccc(C(=O)O)cc1S(=O)(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid?
The InChIKey is JFIIXKLCVFUBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-14(2)13-20-17-9-8-16(19(22)23)12-18(17)26(24,25)21-11-10-15-6-4-3-5-7-15/h6,8-9,12,14,20-21H,3-5,7,10-11,13H2,1-2H3,(H,22,23).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid?
3-[2-(cyclohexen-1-yl)ethylsulfamoyl]-4-(2-methylpropylamino)benzoic acid has a molecular weight of 380.51 g/mol, XLogP of 3.62, 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-(2-methylpropylamino)benzoic acid is sourced from PubChem (CID 99978499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).