2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid

C13H18N2O5S — CID 114756979

IUPAC2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(NCC2(CCO)CC2)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O5S/c14-21(19,20)9-1-2-11(10(7-9)12(17)18)15-8-13(3-4-13)5-6-16/h1-2,7,15-16H,3-6,8H2,(H,17,18)(H2,14,19,20)
InChIKeyNTQNFSMTGVBUQC-UHFFFAOYSA-N
MW314.36 g/mol
LogP0.61
Rot. Bonds7

About 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid

2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid (PubChem CID 114756979) has the molecular formula C13H18N2O5S and a molecular weight of 314.36 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid
PubChem CID114756979
Molecular FormulaC13H18N2O5S
Molecular Weight314.36 g/mol
Exact Mass314.09
IUPAC Name2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(NCC2(CCO)CC2)c(C(=O)O)c1
InChIInChI=1S/C13H18N2O5S/c14-21(19,20)9-1-2-11(10(7-9)12(17)18)15-8-13(3-4-13)5-6-16/h1-2,7,15-16H,3-6,8H2,(H,17,18)(H2,14,19,20)
InChIKeyNTQNFSMTGVBUQC-UHFFFAOYSA-N
XLogP0.61
TPSA129.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 50.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
CID 114755973
2-(prop-2-enylamino)-5-sulfamoylbenzoic acid
CID 43088442
2-[(2-methylcyclopropyl)methylamino]-5-sulfamoylbenzoic acid
CID 113463888
5-fluoro-2-[(1-propylcyclopropyl)methylamino]benzoic acid
CID 114102030
2-(butan-2-ylamino)-5-sulfamoylbenzoic acid
CID 43088437
2-[1-[(4-amino-2-iodoanilino)methyl]cyclopropyl]ethanol
CID 114755784
2-(3-methoxypropylamino)-5-sulfamoylbenzoic acid
CID 43235564
2-[[(2S)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293868
2-[[(2R)-pentan-2-yl]amino]-5-sulfamoylbenzoic acid
CID 93293867
2-[(3,3-difluorocyclobutyl)amino]-5-sulfamoylbenzoic acid
CID 138002921
2-(1,2-oxazol-3-ylmethylamino)-5-sulfamoylbenzoic acid
CID 81178457
2-[[1-(hydroxymethyl)cyclopentyl]methylamino]-5-methylbenzoic acid
CID 115360531

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid (CID 114756979) is 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid is NS(=O)(=O)c1ccc(NCC2(CCO)CC2)c(C(=O)O)c1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid?
The InChIKey is NTQNFSMTGVBUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5S/c14-21(19,20)9-1-2-11(10(7-9)12(17)18)15-8-13(3-4-13)5-6-16/h1-2,7,15-16H,3-6,8H2,(H,17,18)(H2,14,19,20).
What are the key properties of 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid?
2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid has a molecular weight of 314.36 g/mol, XLogP of 0.61, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 114756979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).