[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

C19H20BrN3O7S — CID 2274892

IUPAC[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C=NNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H20BrN3O7S/c1-28-17-10-13(8-9-16(17)30-19(25)29-2)11-21-22-18(24)12-23(31(3,26)27)15-7-5-4-6-14(15)20/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeyTZZHTNLTUVYDIQ-UHFFFAOYSA-N
MW514.35 g/mol
LogP2.52
Rot. Bonds8

About [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate

[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (PubChem CID 2274892) has the molecular formula C19H20BrN3O7S and a molecular weight of 514.35 g/mol. Its IUPAC name is [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
PubChem CID2274892
Molecular FormulaC19H20BrN3O7S
Molecular Weight514.35 g/mol
Exact Mass513.02
IUPAC Name[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
SMILESCOC(=O)Oc1ccc(C=NNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H20BrN3O7S/c1-28-17-10-13(8-9-16(17)30-19(25)29-2)11-21-22-18(24)12-23(31(3,26)27)15-7-5-4-6-14(15)20/h4-11H,12H2,1-3H3,(H,22,24)
InChIKeyTZZHTNLTUVYDIQ-UHFFFAOYSA-N
XLogP2.52
TPSA123.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.35
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 3376485
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 137025073
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 92661124
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 124535245
[4-[(Z)-[[2-[N-(benzenesulfonyl)-2,4-dichloroanilino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6310929
2-(2-bromo-N-methylsulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135890915
N-[(Z)-[4-(2-amino-2-oxoethoxy)phenyl]methylideneamino]-2-(2-bromo-N-methylsulfonylanilino)acetamide
CID 126189881
[4-[(E)-[[2-[(2-bromophenyl)methylsulfanyl]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6876875
[4-[(E)-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 43882059
2-(2-bromo-N-methylsulfonylanilino)-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3909371
[4-[[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 4233544
[4-[(Z)-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 126189834

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The IUPAC name of [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate (CID 2274892) is [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate.
What is the SMILES notation for [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The canonical SMILES for [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is COC(=O)Oc1ccc(C=NNC(=O)CN(c2ccccc2Br)S(C)(=O)=O)cc1OC.
What is the InChIKey of [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
The InChIKey is TZZHTNLTUVYDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O7S/c1-28-17-10-13(8-9-16(17)30-19(25)29-2)11-21-22-18(24)12-23(31(3,26)27)15-7-5-4-6-14(15)20/h4-11H,12H2,1-3H3,(H,22,24).
What are the key properties of [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate?
[4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate has a molecular weight of 514.35 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-bromo-N-methylsulfonylanilino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate is sourced from PubChem (CID 2274892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).