[2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate

C18H19BrN2O6S — CID 55307019

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCc1ccc(NC(=O)COC(=O)C(CO)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O6S/c1-12-2-6-14(7-3-12)20-17(23)11-27-18(24)16(10-22)21-28(25,26)15-8-4-13(19)5-9-15/h2-9,16,21-22H,10-11H2,1H3,(H,20,23)
InChIKeyRCCCMMOHZFWLSK-UHFFFAOYSA-N
MW471.33 g/mol
LogP1.58
Rot. Bonds8

About [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate

[2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate (PubChem CID 55307019) has the molecular formula C18H19BrN2O6S and a molecular weight of 471.33 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
PubChem CID55307019
Molecular FormulaC18H19BrN2O6S
Molecular Weight471.33 g/mol
Exact Mass470.01
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
SMILESCc1ccc(NC(=O)COC(=O)C(CO)NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C18H19BrN2O6S/c1-12-2-6-14(7-3-12)20-17(23)11-27-18(24)16(10-22)21-28(25,26)15-8-4-13(19)5-9-15/h2-9,16,21-22H,10-11H2,1H3,(H,20,23)
InChIKeyRCCCMMOHZFWLSK-UHFFFAOYSA-N
XLogP1.58
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.33
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
2-(4-bromophenoxy)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]acetamide
CID 55346018
(2R)-N-(4-bromophenyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 1274947
(2R)-2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 2340139
N-(4-bromophenyl)-2-[4-[[(2R)-butan-2-yl]sulfamoyl]phenoxy]acetamide
CID 1287541
[2-(4-bromophenyl)-2-oxoethyl] 3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 2925146
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 41187847
[2-(4-bromoanilino)-2-oxoethyl] 4-(tert-butylsulfamoyl)benzoate
CID 31656164
(2R)-2-[(4-acetamidophenyl)sulfonylamino]-3-hydroxypropanoic acid
CID 7448579
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 55927172
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 55943914
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 7839568

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate (CID 55307019) is [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate is Cc1ccc(NC(=O)COC(=O)C(CO)NS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
The InChIKey is RCCCMMOHZFWLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O6S/c1-12-2-6-14(7-3-12)20-17(23)11-27-18(24)16(10-22)21-28(25,26)15-8-4-13(19)5-9-15/h2-9,16,21-22H,10-11H2,1H3,(H,20,23).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate?
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate has a molecular weight of 471.33 g/mol, XLogP of 1.58, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate is sourced from PubChem (CID 55307019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).