ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate

C19H17Cl2FN2O7S2 — CID 90757649

IUPACethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate
SMILESCCOC(=O)C(OS(=O)(=O)Cl)n1c(C)c(S(=O)(=O)N(Cl)c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C19H17Cl2FN2O7S2/c1-3-30-19(25)18(31-33(21,28)29)23-12(2)17(15-11-13(22)9-10-16(15)23)32(26,27)24(20)14-7-5-4-6-8-14/h4-11,18H,3H2,1-2H3
InChIKeyQWALWHAPBTYVLX-UHFFFAOYSA-N
MW539.39 g/mol
LogP4.00
Rot. Bonds8

About ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate

ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate (PubChem CID 90757649) has the molecular formula C19H17Cl2FN2O7S2 and a molecular weight of 539.39 g/mol. Its IUPAC name is ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate.

Molecular Properties

Compound Nameethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate
PubChem CID90757649
Molecular FormulaC19H17Cl2FN2O7S2
Molecular Weight539.39 g/mol
Exact Mass537.98
IUPAC Nameethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate
SMILESCCOC(=O)C(OS(=O)(=O)Cl)n1c(C)c(S(=O)(=O)N(Cl)c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C19H17Cl2FN2O7S2/c1-3-30-19(25)18(31-33(21,28)29)23-12(2)17(15-11-13(22)9-10-16(15)23)32(26,27)24(20)14-7-5-4-6-8-14/h4-11,18H,3H2,1-2H3
InChIKeyQWALWHAPBTYVLX-UHFFFAOYSA-N
XLogP4.00
TPSA111.98 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-3-[fluoro(phenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 91058598
ethyl 6-fluoro-9-propan-2-ylcarbazole-3-carboxylate
CID 10968558
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916
[3-(2-amino-2-oxoethyl)sulfonyl-5-fluoro-2-methylindol-1-yl] acetate
CID 142686559
ethyl 2-amino-2-(1-ethyl-6-fluoroindol-3-yl)acetate
CID 115073283
ethyl 2-amino-2-(5-fluoro-1-propan-2-ylindol-3-yl)acetate
CID 115073241
2-[5-fluoro-3-[(2-methoxyphenyl)sulfamoyl]-2-methylindol-1-yl]acetic acid
CID 11417943
2-[1-[(2-chlorophenyl)methyl]-5-fluoro-3-methylsulfonylindol-2-yl]acetic acid
CID 67856609
2-(2-ethoxycarbonyl-1-ethyl-5-fluoroindol-3-yl)acetic acid
CID 18780521
ethyl 3-(4-bromo-6-fluoro-3-phenylisoquinolin-1-yl)-2-hydroxypropanoate
CID 46865848
CID 69403690
CID 69403690
2-(5-fluoro-2-methyl-1-propan-2-ylindol-3-yl)-2-hydroxyacetic acid
CID 115072997

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate?
The IUPAC name of ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate (CID 90757649) is ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate.
What is the SMILES notation for ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate?
The canonical SMILES for ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate is CCOC(=O)C(OS(=O)(=O)Cl)n1c(C)c(S(=O)(=O)N(Cl)c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate?
The InChIKey is QWALWHAPBTYVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2FN2O7S2/c1-3-30-19(25)18(31-33(21,28)29)23-12(2)17(15-11-13(22)9-10-16(15)23)32(26,27)24(20)14-7-5-4-6-8-14/h4-11,18H,3H2,1-2H3.
What are the key properties of ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate?
ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate has a molecular weight of 539.39 g/mol, XLogP of 4.00, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[chloro(phenyl)sulfamoyl]-5-fluoro-2-methylindol-1-yl]-2-chlorosulfonyloxyacetate is sourced from PubChem (CID 90757649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).