O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate

C20H18ClN3O4S2 — CID 91433269

IUPACO-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate
SMILESCN(C(=S)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)c1cccc2ccccc12
InChIInChI=1S/C20H18ClN3O4S2/c1-24(18-8-4-6-13-5-2-3-7-15(13)18)20(29)28-12-19(25)23-17-10-9-14(11-16(17)21)30(22,26)27/h2-11H,12H2,1H3,(H,23,25)(H2,22,26,27)
InChIKeyJBVHKQDHXRVZBG-UHFFFAOYSA-N
MW463.97 g/mol
LogP3.52
Rot. Bonds5

About O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate

O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate (PubChem CID 91433269) has the molecular formula C20H18ClN3O4S2 and a molecular weight of 463.97 g/mol. Its IUPAC name is O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate.

Molecular Properties

Compound NameO-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate
PubChem CID91433269
Molecular FormulaC20H18ClN3O4S2
Molecular Weight463.97 g/mol
Exact Mass463.04
IUPAC NameO-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate
SMILESCN(C(=S)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)c1cccc2ccccc12
InChIInChI=1S/C20H18ClN3O4S2/c1-24(18-8-4-6-13-5-2-3-7-15(13)18)20(29)28-12-19(25)23-17-10-9-14(11-16(17)21)30(22,26)27/h2-11H,12H2,1H3,(H,23,25)(H2,22,26,27)
InChIKeyJBVHKQDHXRVZBG-UHFFFAOYSA-N
XLogP3.52
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.97
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4-sulfamoylphenyl)pentanamide
CID 43134096
N-(2-chloro-4-sulfamoylphenyl)-3-sulfanylpropanamide
CID 23645367
2-(4-fluoro-2-naphthalen-1-yloxyphenoxy)-N-(2-methyl-4-sulfamoylphenyl)acetamide
CID 56663137
2-[3-(3-chloro-5-methylphenoxy)-5-methylphenoxy]-N-(2-chloro-4-sulfamoylphenyl)acetamide
CID 143402513
N-(2-chloro-5-sulfamoylphenyl)-2-ethoxyacetamide
CID 61130321
tert-butyl N-[3-(2-chloro-4-sulfamoylanilino)-3-oxopropyl]carbamate
CID 10667340
2-[N-[2-[N-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]anilino]acetic acid
CID 11967085
N-(2-chloro-4-sulfamoylphenyl)-2-[methyl-[(E)-N'-tritylsulfanylcarbamimidoyl]amino]acetamide
CID 10507705
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372
N-(2-chloro-4-sulfamoylphenyl)-2-iodobenzamide
CID 43246729
2-[2-[2-[2-[bis(carboxymethyl)amino]ethoxy]ethoxy]ethyl-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl]amino]acetic acid
CID 11082357
[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-chloro-5-methylsulfonylbenzoate
CID 55311692

Frequently Asked Questions

What is the IUPAC name of O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate?
The IUPAC name of O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate (CID 91433269) is O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate.
What is the SMILES notation for O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate?
The canonical SMILES for O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate is CN(C(=S)OCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl)c1cccc2ccccc12.
What is the InChIKey of O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate?
The InChIKey is JBVHKQDHXRVZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O4S2/c1-24(18-8-4-6-13-5-2-3-7-15(13)18)20(29)28-12-19(25)23-17-10-9-14(11-16(17)21)30(22,26)27/h2-11H,12H2,1H3,(H,23,25)(H2,22,26,27).
What are the key properties of O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate?
O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate has a molecular weight of 463.97 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for O-[2-(2-chloro-4-sulfamoylanilino)-2-oxoethyl] N-methyl-N-naphthalen-1-ylcarbamothioate is sourced from PubChem (CID 91433269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).