methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

C13H11ClN2O5S2 — CID 87081207

IUPACmethanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC=S)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C13H11ClN2O5S2/c14-10-5-11(16-6-8-2-1-3-20-8)9(13(17)21-7-22)4-12(10)23(15,18)19/h1-5,7,16H,6H2,(H2,15,18,19)
InChIKeyLJJSORQLNDIEDX-UHFFFAOYSA-N
MW374.83 g/mol
LogP2.31
Rot. Bonds6

About methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate

methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (PubChem CID 87081207) has the molecular formula C13H11ClN2O5S2 and a molecular weight of 374.83 g/mol. Its IUPAC name is methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
PubChem CID87081207
Molecular FormulaC13H11ClN2O5S2
Molecular Weight374.83 g/mol
Exact Mass373.98
IUPAC Namemethanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
SMILESNS(=O)(=O)c1cc(C(=O)OC=S)c(NCc2ccco2)cc1Cl
InChIInChI=1S/C13H11ClN2O5S2/c14-10-5-11(16-6-8-2-1-3-20-8)9(13(17)21-7-22)4-12(10)23(15,18)19/h1-5,7,16H,6H2,(H2,15,18,19)
InChIKeyLJJSORQLNDIEDX-UHFFFAOYSA-N
XLogP2.31
TPSA111.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.83
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 118302031
CID 68522905
CID 68522905
(1-ethoxy-1-oxopropan-2-yl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 155796067
potassium;4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;hydrochloride
CID 138402493
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl cyanide
CID 141273993
2-chloro-4-(furan-2-ylmethylamino)-5-(imidazole-1-carbonyl)benzenesulfonamide
CID 58344429
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;2-[4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoyl]oxyacetic acid;(2-ethoxy-2-oxoethyl) 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate;ethyl 2-bromoacetate
CID 162125317
S-[3-(dimethylamino)propyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenecarbothioate
CID 46853545
4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoic acid;(2S)-2,6-diaminohexanoic acid
CID 18649645
4-chloro-2-(furan-2-ylmethylamino)-N-(2-piperidin-1-ylethyl)-5-sulfamoylbenzamide
CID 66628217
[4-[2-[[1-(3,5-difluorophenyl)-1-oxopropan-2-yl]amino]propoxy]-3-fluoro-4-oxobutyl] 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 140516733
[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate
CID 162370895

Frequently Asked Questions

What is the IUPAC name of methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The IUPAC name of methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate (CID 87081207) is methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate.
What is the SMILES notation for methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The canonical SMILES for methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is NS(=O)(=O)c1cc(C(=O)OC=S)c(NCc2ccco2)cc1Cl.
What is the InChIKey of methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
The InChIKey is LJJSORQLNDIEDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O5S2/c14-10-5-11(16-6-8-2-1-3-20-8)9(13(17)21-7-22)4-12(10)23(15,18)19/h1-5,7,16H,6H2,(H2,15,18,19).
What are the key properties of methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate?
methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate has a molecular weight of 374.83 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioyl 4-chloro-2-(furan-2-ylmethylamino)-5-sulfamoylbenzoate is sourced from PubChem (CID 87081207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).