5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid

C19H28N2O4S — CID 99982228

IUPAC5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C19H28N2O4S/c1-3-14(2)21-26(24,25)16-9-10-18(17(13-16)19(22)23)20-12-11-15-7-5-4-6-8-15/h7,9-10,13-14,20-21H,3-6,8,11-12H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyDPIBQFXKWHVZNB-CQSZACIVSA-N
MW380.51 g/mol
LogP3.76
Rot. Bonds9

About 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid

5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid (PubChem CID 99982228) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
PubChem CID99982228
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1
InChIInChI=1S/C19H28N2O4S/c1-3-14(2)21-26(24,25)16-9-10-18(17(13-16)19(22)23)20-12-11-15-7-5-4-6-8-15/h7,9-10,13-14,20-21H,3-6,8,11-12H2,1-2H3,(H,22,23)/t14-/m1/s1
InChIKeyDPIBQFXKWHVZNB-CQSZACIVSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid with MolForge

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Related Compounds

2-[2-(cyclohexen-1-yl)ethylamino]-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132659954
2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
CID 99981613
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
5-[[(2R)-butan-2-yl]sulfamoyl]-2-(butylamino)benzoic acid
CID 99982166
4-[2-(cyclohexen-1-yl)ethylamino]-3-[[(2S)-pentan-2-yl]sulfamoyl]benzoic acid
CID 99980861
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99983395
5-[[(2S)-butan-2-yl]sulfamoyl]-2-(3-propan-2-yloxypropylamino)benzoic acid
CID 99982395
2-(butylamino)-5-(propan-2-ylsulfamoyl)benzoic acid
CID 99981727
2-(2-hydroxyethylamino)-5-(pentan-2-ylsulfamoyl)benzoic acid
CID 132651451
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983421
N-[2-(cyclohexen-1-yl)ethyl]-2-fluoro-5-(propan-2-ylsulfamoyl)benzamide
CID 55604780

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid?
The IUPAC name of 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid (CID 99982228) is 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid.
What is the SMILES notation for 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid?
The canonical SMILES for 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid is CC[C@@H](C)NS(=O)(=O)c1ccc(NCCC2=CCCCC2)c(C(=O)O)c1.
What is the InChIKey of 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid?
The InChIKey is DPIBQFXKWHVZNB-CQSZACIVSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-3-14(2)21-26(24,25)16-9-10-18(17(13-16)19(22)23)20-12-11-15-7-5-4-6-8-15/h7,9-10,13-14,20-21H,3-6,8,11-12H2,1-2H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid?
5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid has a molecular weight of 380.51 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R)-butan-2-yl]sulfamoyl]-2-[2-(cyclohexen-1-yl)ethylamino]benzoic acid is sourced from PubChem (CID 99982228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).