(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide

C12H15BrN2O5S — CID 10872570

IUPAC(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide
SMILESCS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C12H15BrN2O5S/c1-21(19,20)5-4-14-12(17)10(15-18)7-8-2-3-11(16)9(13)6-8/h2-3,6,16,18H,4-5,7H2,1H3,(H,14,17)/b15-10+
InChIKeyKPZACOXJRSCTBD-XNTDXEJSSA-N
MW379.23 g/mol
LogP0.69
Rot. Bonds6

About (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide

(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide (PubChem CID 10872570) has the molecular formula C12H15BrN2O5S and a molecular weight of 379.23 g/mol. Its IUPAC name is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide.

Molecular Properties

Compound Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide
PubChem CID10872570
Molecular FormulaC12H15BrN2O5S
Molecular Weight379.23 g/mol
Exact Mass377.99
IUPAC Name(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide
SMILESCS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIInChI=1S/C12H15BrN2O5S/c1-21(19,20)5-4-14-12(17)10(15-18)7-8-2-3-11(16)9(13)6-8/h2-3,6,16,18H,4-5,7H2,1H3,(H,14,17)/b15-10+
InChIKeyKPZACOXJRSCTBD-XNTDXEJSSA-N
XLogP0.69
TPSA116.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.23
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2E)-3-(3-bromo-4-hydroxyphenyl)-N-[2-[2-[[(2E)-3-(3,5-dibromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethyl]-2-hydroxyiminopropanamide
CID 10485167
(2E)-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanamide
CID 10552935
N-[2-(2-aminoethyldisulfanyl)ethyl]-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanamide
CID 154012813
methyl 3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoate
CID 71300222
[2-bromo-4-[(2E)-3-[2-[2-[[(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyldisulfanyl]ethylamino]-2-hydroxyimino-3-oxopropyl]phenyl] hydrogen sulfate
CID 10581012
3-[3-bromo-5-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenyl]-4-hydroxyphenyl]-N-[2-(3-bromo-4-methylphenyl)ethyl]-2-hydroxyiminopropanamide
CID 72656552
3-[3-bromo-4-[3-bromo-5-[3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]-2-hydroxyphenoxy]phenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 74051224
(2E)-3-[3-bromo-5-[2,6-dibromo-4-[(2E)-3-[2-(3-bromo-4-hydroxyphenyl)ethylamino]-2-hydroxyimino-3-oxopropyl]phenoxy]-4-hydroxyphenyl]-N-[2-(3-bromo-4-hydroxyphenyl)ethyl]-2-hydroxyiminopropanamide
CID 11829144
2-[(3-bromo-4-hydroxyphenyl)methyl]-N-[2-[2-[2-[(3-bromo-4-hydroxyphenyl)methyl]prop-2-enoylamino]ethyldisulfanyl]ethyl]prop-2-enamide
CID 70694593
(2Z)-3-[3-bromo-5-[3-bromo-2-hydroxy-5-[(2Z)-2-hydroxyimino-3-(2-methylsulfanylethylamino)-3-oxopropyl]phenyl]-4-hydroxyphenyl]-2-hydroxyimino-N-(2-methylsulfanylethyl)propanamide
CID 118667301
1-(3-bromo-4-hydroxyphenyl)butan-2-one
CID 118284985
2-(3-bromo-4-hydroxyphenyl)acetamide
CID 57224771

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide?
The IUPAC name of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide (CID 10872570) is (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide.
What is the SMILES notation for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide?
The canonical SMILES for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide is CS(=O)(=O)CCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O.
What is the InChIKey of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide?
The InChIKey is KPZACOXJRSCTBD-XNTDXEJSSA-N. The full InChI is InChI=1S/C12H15BrN2O5S/c1-21(19,20)5-4-14-12(17)10(15-18)7-8-2-3-11(16)9(13)6-8/h2-3,6,16,18H,4-5,7H2,1H3,(H,14,17)/b15-10+.
What are the key properties of (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide?
(2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide has a molecular weight of 379.23 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-(3-bromo-4-hydroxyphenyl)-2-hydroxyimino-N-(2-methylsulfonylethyl)propanamide is sourced from PubChem (CID 10872570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).