4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid

C11H13BrN2O4S — CID 114004020

IUPAC4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
SMILESCS(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H13BrN2O4S/c1-19(18)5-4-13-11(17)14-9-6-7(10(15)16)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyYUYSSXZSASLRFA-UHFFFAOYSA-N
MW349.21 g/mol
LogP1.65
Rot. Bonds5

About 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid

4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid (PubChem CID 114004020) has the molecular formula C11H13BrN2O4S and a molecular weight of 349.21 g/mol. Its IUPAC name is 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
PubChem CID114004020
Molecular FormulaC11H13BrN2O4S
Molecular Weight349.21 g/mol
Exact Mass347.98
IUPAC Name4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
SMILESCS(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H13BrN2O4S/c1-19(18)5-4-13-11(17)14-9-6-7(10(15)16)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H,15,16)(H2,13,14,17)
InChIKeyYUYSSXZSASLRFA-UHFFFAOYSA-N
XLogP1.65
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.21
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480302
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-(pent-3-ynylcarbamoylamino)benzoic acid
CID 107814363
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
4-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 113480280
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-[(2-methylcyclopropyl)methylcarbamoylamino]benzoic acid
CID 114004016
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid (CID 114004020) is 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid is CS(=O)CCNC(=O)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
The InChIKey is YUYSSXZSASLRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O4S/c1-19(18)5-4-13-11(17)14-9-6-7(10(15)16)2-3-8(9)12/h2-3,6H,4-5H2,1H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid?
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid has a molecular weight of 349.21 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 114004020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).