(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C17H16ClNO7S — CID 9192150

IUPAC(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)cc1
InChIInChI=1S/C17H16ClNO7S/c1-19(25-3)27(22,23)15-10-12(6-9-14(15)18)17(21)26-13-7-4-11(5-8-13)16(20)24-2/h4-10H,1-3H3
InChIKeyKEEOMXIFQDVNCM-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.53
Rot. Bonds6

About (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 9192150) has the molecular formula C17H16ClNO7S and a molecular weight of 413.84 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID9192150
Molecular FormulaC17H16ClNO7S
Molecular Weight413.84 g/mol
Exact Mass413.03
IUPAC Name(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)cc1
InChIInChI=1S/C17H16ClNO7S/c1-19(25-3)27(22,23)15-10-12(6-9-14(15)18)17(21)26-13-7-4-11(5-8-13)16(20)24-2/h4-10H,1-3H3
InChIKeyKEEOMXIFQDVNCM-UHFFFAOYSA-N
XLogP2.53
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192033
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
[(2S)-3-oxobutan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722317
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722327
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
4-chloro-N-(4-chlorophenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27666735
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
4-chloro-N-(3,5-dimethylphenyl)-3-[methoxy(methyl)sulfamoyl]benzamide
CID 27667360
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738707
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 9192150) is (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is COC(=O)c1ccc(OC(=O)c2ccc(Cl)c(S(=O)(=O)N(C)OC)c2)cc1.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is KEEOMXIFQDVNCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO7S/c1-19(25-3)27(22,23)15-10-12(6-9-14(15)18)17(21)26-13-7-4-11(5-8-13)16(20)24-2/h4-10H,1-3H3.
What are the key properties of (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 413.84 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 9192150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).