2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid

C13H16BrNO5S — CID 43323158

IUPAC2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
SMILESCC(C)N(C)C(=O)CS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO5S/c1-8(2)15(3)12(16)7-21(19,20)9-4-5-11(14)10(6-9)13(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyLUGGXIMSOBCANB-UHFFFAOYSA-N
MW378.24 g/mol
LogP1.79
Rot. Bonds5

About 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid

2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid (PubChem CID 43323158) has the molecular formula C13H16BrNO5S and a molecular weight of 378.24 g/mol. Its IUPAC name is 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
PubChem CID43323158
Molecular FormulaC13H16BrNO5S
Molecular Weight378.24 g/mol
Exact Mass376.99
IUPAC Name2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid
SMILESCC(C)N(C)C(=O)CS(=O)(=O)c1ccc(Br)c(C(=O)O)c1
InChIInChI=1S/C13H16BrNO5S/c1-8(2)15(3)12(16)7-21(19,20)9-4-5-11(14)10(6-9)13(17)18/h4-6,8H,7H2,1-3H3,(H,17,18)
InChIKeyLUGGXIMSOBCANB-UHFFFAOYSA-N
XLogP1.79
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 43323148
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CID 43271847
5-(3-amino-2-methyl-3-oxopropyl)sulfonyl-2-bromobenzoic acid
CID 43312331
2-bromo-5-(2-ethylsulfonylethylsulfonyl)benzoic acid
CID 43807983
2-bromo-5-butylsulfonylbenzoic acid
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CID 43429131
2-bromo-5-[2-(diethylamino)ethylsulfonyl]benzoic acid
CID 43140621
2-bromo-5-[2-oxo-2-(prop-2-ynylamino)ethyl]sulfonylbenzoic acid
CID 43140612
2-chloro-4-[2-(dimethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 107090472
2-bromo-5-[methyl(propyl)sulfamoyl]benzoic acid
CID 43271131
5-(1-amino-1-oxopropan-2-yl)sulfonyl-2-bromobenzoic acid
CID 43323114
2-bromo-5-[[(2R)-2-hydroxypropyl]sulfamoyl]benzoic acid
CID 107216066

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The IUPAC name of 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid (CID 43323158) is 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid.
What is the SMILES notation for 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The canonical SMILES for 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid is CC(C)N(C)C(=O)CS(=O)(=O)c1ccc(Br)c(C(=O)O)c1.
What is the InChIKey of 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid?
The InChIKey is LUGGXIMSOBCANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO5S/c1-8(2)15(3)12(16)7-21(19,20)9-4-5-11(14)10(6-9)13(17)18/h4-6,8H,7H2,1-3H3,(H,17,18).
What are the key properties of 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid?
2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid has a molecular weight of 378.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]sulfonylbenzoic acid is sourced from PubChem (CID 43323158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).