2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid

C13H16BrNO5S — CID 114755973

IUPAC2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2(CCO)CC2)ccc1Br
InChIInChI=1S/C13H16BrNO5S/c14-11-2-1-9(7-10(11)12(17)18)21(19,20)15-8-13(3-4-13)5-6-16/h1-2,7,15-16H,3-6,8H2,(H,17,18)
InChIKeyIIWXEMQOYBLKRS-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.59
Rot. Bonds7

About 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid

2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid (PubChem CID 114755973) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
PubChem CID114755973
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)NCC2(CCO)CC2)ccc1Br
InChIInChI=1S/C13H16BrNO5S/c14-11-2-1-9(7-10(11)12(17)18)21(19,20)15-8-13(3-4-13)5-6-16/h1-2,7,15-16H,3-6,8H2,(H,17,18)
InChIKeyIIWXEMQOYBLKRS-UHFFFAOYSA-N
XLogP1.59
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
CID 114755990
2-bromo-5-(6-hydroxyhexylsulfamoyl)benzoic acid
CID 107847689
2-bromo-5-[[2-(ethylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43398569
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 114749922
2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]-5-sulfamoylbenzoic acid
CID 114756979
3-amino-4-fluoro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114755713
2-bromo-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420745
2-bromo-5-(hydroxysulfamoyl)benzoic acid
CID 78908716
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066
4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 103737613
2-bromo-5-(3-methylbutylsulfamoyl)benzoic acid
CID 43216892
3-cyano-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114749959

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
The IUPAC name of 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid (CID 114755973) is 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid is O=C(O)c1cc(S(=O)(=O)NCC2(CCO)CC2)ccc1Br.
What is the InChIKey of 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
The InChIKey is IIWXEMQOYBLKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c14-11-2-1-9(7-10(11)12(17)18)21(19,20)15-8-13(3-4-13)5-6-16/h1-2,7,15-16H,3-6,8H2,(H,17,18).
What are the key properties of 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 114755973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).