3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid

C11H9BrClNO4S — CID 113402838

IUPAC3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(C)S(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H9BrClNO4S/c1-3-4-14(2)19(17,18)7-5-8(11(15)16)10(13)9(12)6-7/h1,5-6H,4H2,2H3,(H,15,16)
InChIKeyOVIATULOQYDYIC-UHFFFAOYSA-N
MW366.62 g/mol
LogP2.05
Rot. Bonds4

About 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid

3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid (PubChem CID 113402838) has the molecular formula C11H9BrClNO4S and a molecular weight of 366.62 g/mol. Its IUPAC name is 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid
PubChem CID113402838
Molecular FormulaC11H9BrClNO4S
Molecular Weight366.62 g/mol
Exact Mass364.91
IUPAC Name3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid
SMILESC#CCN(C)S(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H9BrClNO4S/c1-3-4-14(2)19(17,18)7-5-8(11(15)16)10(13)9(12)6-7/h1,5-6H,4H2,2H3,(H,15,16)
InChIKeyOVIATULOQYDYIC-UHFFFAOYSA-N
XLogP2.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.62
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-bromo-4-[methyl(prop-2-ynyl)sulfamoyl]phenyl]acetamide
CID 99837738
3-bromo-2-chloro-5-(pent-1-yn-3-ylsulfamoyl)benzoic acid
CID 106224172
3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426920
3-bromo-5-[2,2-dimethylpropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576117
2,4-dichloro-5-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 78970275
3-bromo-5-[(2-methoxy-2-oxoethyl)-methylsulfamoyl]-2-methylbenzoic acid
CID 79575901
3-bromo-2-methyl-5-[methyl-[2-(methylamino)ethyl]sulfamoyl]benzoic acid
CID 79567907
2-chloro-4-[ethyl(prop-2-ynyl)sulfamoyl]benzoic acid
CID 107090209
3-bromo-2-chloro-5-(1-methylsulfanylpropan-2-ylsulfamoyl)benzoic acid
CID 104655079
5-chloro-3-[ethyl(prop-2-ynyl)sulfamoyl]-2-methylbenzoic acid
CID 82891296
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
3-bromo-5-[3-methoxypropyl(methyl)sulfamoyl]-2-methylbenzoic acid
CID 79576127

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid (CID 113402838) is 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid is C#CCN(C)S(=O)(=O)c1cc(Br)c(Cl)c(C(=O)O)c1.
What is the InChIKey of 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid?
The InChIKey is OVIATULOQYDYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClNO4S/c1-3-4-14(2)19(17,18)7-5-8(11(15)16)10(13)9(12)6-7/h1,5-6H,4H2,2H3,(H,15,16).
What are the key properties of 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid?
3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid has a molecular weight of 366.62 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-5-[methyl(prop-2-ynyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 113402838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).