3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid

C13H18BrNO4S2 — CID 81479877

IUPAC3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSCC(C)CNS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H18BrNO4S2/c1-8(7-20-3)6-15-21(18,19)12-5-10(13(16)17)4-11(14)9(12)2/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyNFYRTONSSLMQIU-UHFFFAOYSA-N
MW396.33 g/mol
LogP2.73
Rot. Bonds7

About 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid

3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid (PubChem CID 81479877) has the molecular formula C13H18BrNO4S2 and a molecular weight of 396.33 g/mol. Its IUPAC name is 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
PubChem CID81479877
Molecular FormulaC13H18BrNO4S2
Molecular Weight396.33 g/mol
Exact Mass394.99
IUPAC Name3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
SMILESCSCC(C)CNS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C
InChIInChI=1S/C13H18BrNO4S2/c1-8(7-20-3)6-15-21(18,19)12-5-10(13(16)17)4-11(14)9(12)2/h4-5,8,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyNFYRTONSSLMQIU-UHFFFAOYSA-N
XLogP2.73
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-methyl-5-(2-methylpropylsulfamoyl)benzoic acid
CID 81476492
3-bromo-5-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl]-4-methylbenzoic acid
CID 115358262
3-[(3-hydroxy-2-methylpropyl)sulfamoyl]-4,5-dimethylbenzoic acid
CID 65033957
3-bromo-4-methyl-5-[methyl(1-methylsulfanylpropan-2-yl)sulfamoyl]benzoic acid
CID 115985555
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308
3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
3-bromo-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]-4-methylbenzoic acid
CID 81480058
2-hydroxy-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 63966404
3-fluoro-4-methyl-5-(2-methylbutylsulfamoyl)benzoic acid
CID 62691999
3-[(1-amino-1-oxopropan-2-yl)sulfamoyl]-5-bromo-4-methylbenzoic acid
CID 81488673
3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
CID 81476414

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The IUPAC name of 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid (CID 81479877) is 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The canonical SMILES for 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid is CSCC(C)CNS(=O)(=O)c1cc(C(=O)O)cc(Br)c1C.
What is the InChIKey of 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
The InChIKey is NFYRTONSSLMQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO4S2/c1-8(7-20-3)6-15-21(18,19)12-5-10(13(16)17)4-11(14)9(12)2/h4-5,8,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid?
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid has a molecular weight of 396.33 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 81479877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).