[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate

C16H14BrClN2O5S — CID 42963968

IUPAC[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
SMILESCNC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C16H14BrClN2O5S/c1-19-15(21)9-25-16(22)13-8-12(6-7-14(13)18)26(23,24)20-11-4-2-10(17)3-5-11/h2-8,20H,9H2,1H3,(H,19,21)
InChIKeyYMHDALOYZXETDT-UHFFFAOYSA-N
MW461.72 g/mol
LogP2.81
Rot. Bonds6

About [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate

[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate (PubChem CID 42963968) has the molecular formula C16H14BrClN2O5S and a molecular weight of 461.72 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
PubChem CID42963968
Molecular FormulaC16H14BrClN2O5S
Molecular Weight461.72 g/mol
Exact Mass459.95
IUPAC Name[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
SMILESCNC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl
InChIInChI=1S/C16H14BrClN2O5S/c1-19-15(21)9-25-16(22)13-8-12(6-7-14(13)18)26(23,24)20-11-4-2-10(17)3-5-11/h2-8,20H,9H2,1H3,(H,19,21)
InChIKeyYMHDALOYZXETDT-UHFFFAOYSA-N
XLogP2.81
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.72
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 16560895
[2-(2,4-difluoroanilino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate
CID 2642596
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 2366758
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25041472
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 25037336
2-oxopropyl 2-chloro-5-(methylsulfamoyl)benzoate
CID 7975114
[2-(methylamino)-2-oxoethyl] 4-[(4-acetylphenyl)sulfonylamino]benzoate
CID 7741002
N-(4-bromophenyl)-4-chloro-3-methylbenzenesulfonamide
CID 7718536
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-chloro-5-[(4-iodophenyl)sulfamoyl]benzoate
CID 25039005
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-[(4-bromophenyl)sulfonylamino]benzoate
CID 30515965

Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate (CID 42963968) is [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate is CNC(=O)COC(=O)c1cc(S(=O)(=O)Nc2ccc(Br)cc2)ccc1Cl.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
The InChIKey is YMHDALOYZXETDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O5S/c1-19-15(21)9-25-16(22)13-8-12(6-7-14(13)18)26(23,24)20-11-4-2-10(17)3-5-11/h2-8,20H,9H2,1H3,(H,19,21).
What are the key properties of [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate?
[2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate has a molecular weight of 461.72 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 5-[(4-bromophenyl)sulfamoyl]-2-chlorobenzoate is sourced from PubChem (CID 42963968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).