3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid

C17H17BrN2O5S — CID 113265359

IUPAC3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C17H17BrN2O5S/c1-11-14(18)7-13(17(22)23)8-15(11)26(24,25)20-10-16(21)19-9-12-5-3-2-4-6-12/h2-8,20H,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyCEPDIKAGAPRDQW-UHFFFAOYSA-N
MW441.30 g/mol
LogP2.05
Rot. Bonds7

About 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid

3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid (PubChem CID 113265359) has the molecular formula C17H17BrN2O5S and a molecular weight of 441.30 g/mol. Its IUPAC name is 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid
PubChem CID113265359
Molecular FormulaC17H17BrN2O5S
Molecular Weight441.30 g/mol
Exact Mass440.00
IUPAC Name3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid
SMILESCc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C17H17BrN2O5S/c1-11-14(18)7-13(17(22)23)8-15(11)26(24,25)20-10-16(21)19-9-12-5-3-2-4-6-12/h2-8,20H,9-10H2,1H3,(H,19,21)(H,22,23)
InChIKeyCEPDIKAGAPRDQW-UHFFFAOYSA-N
XLogP2.05
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.30
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-5-[(2-ethoxy-2-oxoethyl)sulfamoyl]-4-methylbenzoic acid
CID 81475629
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
N-benzyl-2-[(2-cyanophenyl)sulfonylamino]acetamide
CID 8713182
3-bromo-5-[2-(2-hydroxyethoxy)ethylsulfamoyl]-4-methylbenzoic acid
CID 81479670
3-bromo-5-[(3-methoxy-3-oxopropyl)sulfamoyl]-4-methylbenzoic acid
CID 81475979
2-[[2-(benzenesulfonamido)acetyl]amino]-N-benzylacetamide
CID 5073873
3-bromo-5-[3-(ethylamino)propylsulfamoyl]-4-methylbenzoic acid
CID 81476414
3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
CID 81479869
N-benzyl-2-[(5-bromothiophen-2-yl)sulfonylamino]acetamide
CID 6621397
3-bromo-4-methyl-5-[(2-methyl-3-methylsulfanylpropyl)sulfamoyl]benzoic acid
CID 81479877
3-bromo-5-(1-hydroxypropan-2-ylsulfamoyl)-4-methylbenzoic acid
CID 81488308

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid?
The IUPAC name of 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid (CID 113265359) is 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid.
What is the SMILES notation for 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid?
The canonical SMILES for 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid is Cc1c(Br)cc(C(=O)O)cc1S(=O)(=O)NCC(=O)NCc1ccccc1.
What is the InChIKey of 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid?
The InChIKey is CEPDIKAGAPRDQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O5S/c1-11-14(18)7-13(17(22)23)8-15(11)26(24,25)20-10-16(21)19-9-12-5-3-2-4-6-12/h2-8,20H,9-10H2,1H3,(H,19,21)(H,22,23).
What are the key properties of 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid?
3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid has a molecular weight of 441.30 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(benzylamino)-2-oxoethyl]sulfamoyl]-5-bromo-4-methylbenzoic acid is sourced from PubChem (CID 113265359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).