3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid

C19H28N2O5S — CID 120685984

IUPAC3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1
InChIInChI=1S/C19H28N2O5S/c1-3-21(13-12-18(22)23)19(24)15-8-7-11-17(14-15)27(25,26)20(2)16-9-5-4-6-10-16/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyFBGRBXCAAIVINC-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.58
Rot. Bonds8

About 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid

3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid (PubChem CID 120685984) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid
PubChem CID120685984
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1
InChIInChI=1S/C19H28N2O5S/c1-3-21(13-12-18(22)23)19(24)15-8-7-11-17(14-15)27(25,26)20(2)16-9-5-4-6-10-16/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3,(H,22,23)
InChIKeyFBGRBXCAAIVINC-UHFFFAOYSA-N
XLogP2.58
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-(cyclopentylsulfamoyl)benzoyl]-ethylamino]propanoic acid
CID 119191474
3-[cyclopentyl(methyl)sulfamoyl]benzoic acid
CID 43213252
3-[cyclohexyl(methyl)sulfamoyl]-N-ethoxybenzamide
CID 43048017
3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-2-methylpropanoic acid
CID 120687513
3-[cyclohexyl(methyl)sulfamoyl]-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120653199
3-[cyclohexyl(methyl)sulfamoyl]-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119442993
3-[ethyl-[3-(prop-2-enylsulfamoyl)benzoyl]amino]propanoic acid
CID 119191062
3-[cyclopropyl(methyl)sulfamoyl]benzoic acid
CID 43247619
(2S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-methylbutanoic acid
CID 9291692
3-[cyclohexyl(methyl)sulfamoyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]benzamide
CID 46508301
3-[cyclohexyl(methyl)sulfamoyl]-N-(2-thiophen-2-ylethyl)benzamide
CID 43008206
(2S,3S)-2-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]amino]-3-hydroxybutanoic acid
CID 25489125

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid?
The IUPAC name of 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid (CID 120685984) is 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid?
The canonical SMILES for 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid is CCN(CCC(=O)O)C(=O)c1cccc(S(=O)(=O)N(C)C2CCCCC2)c1.
What is the InChIKey of 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid?
The InChIKey is FBGRBXCAAIVINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-3-21(13-12-18(22)23)19(24)15-8-7-11-17(14-15)27(25,26)20(2)16-9-5-4-6-10-16/h7-8,11,14,16H,3-6,9-10,12-13H2,1-2H3,(H,22,23).
What are the key properties of 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid?
3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid has a molecular weight of 396.51 g/mol, XLogP of 2.58, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[cyclohexyl(methyl)sulfamoyl]benzoyl]-ethylamino]propanoic acid is sourced from PubChem (CID 120685984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).