4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid

C13H16BrNO5S — CID 114755990

IUPAC4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCC2(CCO)CC2)c1
InChIInChI=1S/C13H16BrNO5S/c14-10-2-1-9(12(17)18)7-11(10)21(19,20)15-8-13(3-4-13)5-6-16/h1-2,7,15-16H,3-6,8H2,(H,17,18)
InChIKeyUSIYJHSOEYCMES-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.59
Rot. Bonds7

About 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid

4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid (PubChem CID 114755990) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
PubChem CID114755990
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(Br)c(S(=O)(=O)NCC2(CCO)CC2)c1
InChIInChI=1S/C13H16BrNO5S/c14-10-2-1-9(12(17)18)7-11(10)21(19,20)15-8-13(3-4-13)5-6-16/h1-2,7,15-16H,3-6,8H2,(H,17,18)
InChIKeyUSIYJHSOEYCMES-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

2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
CID 114755973
3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoylmethyl]benzoic acid
CID 114755957
3-(3-aminopropylsulfamoyl)-4-bromobenzoic acid
CID 62272961
4-bromo-3-[(3-hydroxycyclobutyl)methylsulfamoyl]benzoic acid
CID 66006224
4-bromo-3-[2-(dimethylamino)propylsulfamoyl]benzoic acid
CID 60748830
5-amino-2-bromo-N-[[1-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide
CID 103965250
4-bromo-3-(4-hydroxybutan-2-ylsulfamoyl)benzoic acid
CID 83176533
4-bromo-3-(4,4,4-trifluorobutylsulfamoyl)benzoic acid
CID 115515879
4-bromo-3-(pyridin-4-ylmethylsulfamoyl)benzoic acid
CID 28830112
5-bromo-2-chloro-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]pyridine-3-sulfonamide
CID 114749964
4-bromo-3-(3-methoxypropylsulfamoyl)benzoic acid
CID 43235288
4-bromo-3-[(5-hydroxy-4-methylpentyl)sulfamoyl]benzoic acid
CID 106155936

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
The IUPAC name of 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid (CID 114755990) is 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid.
What is the SMILES notation for 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
The canonical SMILES for 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid is O=C(O)c1ccc(Br)c(S(=O)(=O)NCC2(CCO)CC2)c1.
What is the InChIKey of 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
The InChIKey is USIYJHSOEYCMES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c14-10-2-1-9(12(17)18)7-11(10)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 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid?
4-bromo-3-[[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 4-bromo-3-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid is sourced from PubChem (CID 114755990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).