[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate

C19H19BrN2O5S — CID 46809010

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C19H19BrN2O5S/c1-12-9-14(20)5-8-17(12)21-18(23)11-27-19(24)13-3-2-4-16(10-13)28(25,26)22-15-6-7-15/h2-5,8-10,15,22H,6-7,11H2,1H3,(H,21,23)
InChIKeyVFGYJVUEAIOCCK-UHFFFAOYSA-N
MW467.34 g/mol
LogP2.99
Rot. Bonds7

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate (PubChem CID 46809010) has the molecular formula C19H19BrN2O5S and a molecular weight of 467.34 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
PubChem CID46809010
Molecular FormulaC19H19BrN2O5S
Molecular Weight467.34 g/mol
Exact Mass466.02
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NC2CC2)c1
InChIInChI=1S/C19H19BrN2O5S/c1-12-9-14(20)5-8-17(12)21-18(23)11-27-19(24)13-3-2-4-16(10-13)28(25,26)22-15-6-7-15/h2-5,8-10,15,22H,6-7,11H2,1H3,(H,21,23)
InChIKeyVFGYJVUEAIOCCK-UHFFFAOYSA-N
XLogP2.99
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.34
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628190
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-(cyclopropylsulfamoyl)benzoate
CID 46818612
[2-(2-methylanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528821
[2-(2-bromoanilino)-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607745
[2-(2-methylanilino)-2-oxoethyl] 3-(propylsulfamoyl)benzoate
CID 7537038
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-(cyclopropylsulfamoyl)benzoate
CID 55369094
[2-[(3-cyano-4,5-dimethyl-1-phenylpyrrol-2-yl)amino]-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate
CID 55491597
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
N-[2-(4-bromoanilino)-2-oxoethyl]-3-(cyclopropylsulfamoyl)benzamide
CID 55879006
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549433
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-(cyclopropylsulfamoyl)benzoate
CID 46809117

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate (CID 46809010) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate is Cc1cc(Br)ccc1NC(=O)COC(=O)c1cccc(S(=O)(=O)NC2CC2)c1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate?
The InChIKey is VFGYJVUEAIOCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5S/c1-12-9-14(20)5-8-17(12)21-18(23)11-27-19(24)13-3-2-4-16(10-13)28(25,26)22-15-6-7-15/h2-5,8-10,15,22H,6-7,11H2,1H3,(H,21,23).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate has a molecular weight of 467.34 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-(cyclopropylsulfamoyl)benzoate is sourced from PubChem (CID 46809010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).