[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C19H21ClN2O7S — CID 27738377

IUPAC[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1
InChIInChI=1S/C19H21ClN2O7S/c1-22(28-3)30(25,26)17-10-13(8-9-15(17)20)19(24)29-12-18(23)21-11-14-6-4-5-7-16(14)27-2/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyYJSWTQWWDUUMMX-UHFFFAOYSA-N
MW456.90 g/mol
LogP2.00
Rot. Bonds9

About [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 27738377) has the molecular formula C19H21ClN2O7S and a molecular weight of 456.90 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID27738377
Molecular FormulaC19H21ClN2O7S
Molecular Weight456.90 g/mol
Exact Mass456.08
IUPAC Name[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOc1ccccc1CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1
InChIInChI=1S/C19H21ClN2O7S/c1-22(28-3)30(25,26)17-10-13(8-9-15(17)20)19(24)29-12-18(23)21-11-14-6-4-5-7-16(14)27-2/h4-10H,11-12H2,1-3H3,(H,21,23)
InChIKeyYJSWTQWWDUUMMX-UHFFFAOYSA-N
XLogP2.00
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2116021
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631224
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509286
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738707
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631211
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584348
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 8536203
4-chloro-N-[(2,3-dimethoxyphenyl)methyl]-3-(dimethylsulfamoyl)benzamide
CID 55595810
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-[ethyl(phenyl)sulfamoyl]benzoate
CID 2584776

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 27738377) is [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is COc1ccccc1CNC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1.
What is the InChIKey of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is YJSWTQWWDUUMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O7S/c1-22(28-3)30(25,26)17-10-13(8-9-15(17)20)19(24)29-12-18(23)21-11-14-6-4-5-7-16(14)27-2/h4-10H,11-12H2,1-3H3,(H,21,23).
What are the key properties of [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 456.90 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 27738377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).