5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid

C20H28N2O5S — CID 99983421

IUPAC5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1NC[C@@H]1CCCO1
InChIInChI=1S/C20H28N2O5S/c23-20(24)18-13-17(8-9-19(18)21-14-16-7-4-12-27-16)28(25,26)22-11-10-15-5-2-1-3-6-15/h5,8-9,13,16,21-22H,1-4,6-7,10-12,14H2,(H,23,24)/t16-/m0/s1
InChIKeyXHLQKOIGCKIXJC-INIZCTEOSA-N
MW408.52 g/mol
LogP3.14
Rot. Bonds9

About 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid

5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid (PubChem CID 99983421) has the molecular formula C20H28N2O5S and a molecular weight of 408.52 g/mol. Its IUPAC name is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
PubChem CID99983421
Molecular FormulaC20H28N2O5S
Molecular Weight408.52 g/mol
Exact Mass408.17
IUPAC Name5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1NC[C@@H]1CCCO1
InChIInChI=1S/C20H28N2O5S/c23-20(24)18-13-17(8-9-19(18)21-14-16-7-4-12-27-16)28(25,26)22-11-10-15-5-2-1-3-6-15/h5,8-9,13,16,21-22H,1-4,6-7,10-12,14H2,(H,23,24)/t16-/m0/s1
InChIKeyXHLQKOIGCKIXJC-INIZCTEOSA-N
XLogP3.14
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(2R)-oxolan-2-yl]methylamino]-5-(2-phenylethylsulfamoyl)benzoic acid
CID 99984746
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(ethylamino)benzoic acid
CID 99988628
5-(3-methylbutylsulfamoyl)-2-[[(2R)-oxolan-2-yl]methylamino]benzoic acid
CID 99986424
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-(2-phenylethylamino)benzoic acid
CID 99983404
2-[2-(cyclohexen-1-yl)ethylamino]-5-(propylsulfamoyl)benzoic acid
CID 99981613
5-(cyclopropylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99982875
2-[[(2S)-oxolan-2-yl]methylamino]-5-(3-propan-2-yloxypropylsulfamoyl)benzoic acid
CID 99986124
2-(ethylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99988830
2-(ethylamino)-5-(oxolan-2-ylmethylsulfamoyl)benzoic acid
CID 133167657
5-(cyclohexylsulfamoyl)-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
CID 99983158
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99983395
2-(tert-butylamino)-5-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoic acid
CID 99985396

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
The IUPAC name of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid (CID 99983421) is 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
The canonical SMILES for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid is O=C(O)c1cc(S(=O)(=O)NCCC2=CCCCC2)ccc1NC[C@@H]1CCCO1.
What is the InChIKey of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
The InChIKey is XHLQKOIGCKIXJC-INIZCTEOSA-N. The full InChI is InChI=1S/C20H28N2O5S/c23-20(24)18-13-17(8-9-19(18)21-14-16-7-4-12-27-16)28(25,26)22-11-10-15-5-2-1-3-6-15/h5,8-9,13,16,21-22H,1-4,6-7,10-12,14H2,(H,23,24)/t16-/m0/s1.
What are the key properties of 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid has a molecular weight of 408.52 g/mol, XLogP of 3.14, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclohexen-1-yl)ethylsulfamoyl]-2-[[(2S)-oxolan-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 99983421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).