methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate

C18H19NO5S3 — CID 91641714

IUPACmethyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2cccc(C3SCCCS3)c2)ccc1O
InChIInChI=1S/C18H19NO5S3/c1-24-17(21)15-11-14(6-7-16(15)20)27(22,23)19-13-5-2-4-12(10-13)18-25-8-3-9-26-18/h2,4-7,10-11,18-20H,3,8-9H2,1H3
InChIKeyPTIDZJOFXLSTSD-UHFFFAOYSA-N
MW425.55 g/mol
LogP3.85
Rot. Bonds5

About methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate

methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate (PubChem CID 91641714) has the molecular formula C18H19NO5S3 and a molecular weight of 425.55 g/mol. Its IUPAC name is methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate
PubChem CID91641714
Molecular FormulaC18H19NO5S3
Molecular Weight425.55 g/mol
Exact Mass425.04
IUPAC Namemethyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate
SMILESCOC(=O)c1cc(S(=O)(=O)Nc2cccc(C3SCCCS3)c2)ccc1O
InChIInChI=1S/C18H19NO5S3/c1-24-17(21)15-11-14(6-7-16(15)20)27(22,23)19-13-5-2-4-12(10-13)18-25-8-3-9-26-18/h2,4-7,10-11,18-20H,3,8-9H2,1H3
InChIKeyPTIDZJOFXLSTSD-UHFFFAOYSA-N
XLogP3.85
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[3-(1,3-dithiolan-2-yl)phenyl]-4-propan-2-ylbenzenesulfonamide
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N-[3-(1,3-dithian-2-yl)phenyl]-2-methoxyacetamide
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methyl 2-hydroxy-5-[(4-nitrophenyl)sulfonylamino]benzoate
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methyl 2-hydroxy-5-[[3-(2-pyrazol-1-ylethoxy)phenyl]sulfamoyl]benzoate
CID 55900967
4-(dimethylsulfamoyl)-N-[3-(1,3-dithian-2-yl)phenyl]benzamide
CID 27842666
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
2-hydroxy-5-[[3-(methanesulfonamido)phenyl]sulfamoyl]benzamide
CID 130406205
N-[3-(1,3-dithiolan-2-yl)phenyl]-2-hydroxy-5-methylbenzamide
CID 51580161
2-hydroxy-5-[(3-hydroxyphenyl)sulfamoyl]benzamide
CID 130406151
5-bromo-N-[3-(1,3-dithiolan-2-yl)phenyl]thiophene-2-sulfonamide
CID 27658375
2-[[4-[(4-hydroxy-3-methoxycarbonylphenyl)sulfonylamino]benzoyl]amino]acetic acid
CID 55878671

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate?
The IUPAC name of methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate (CID 91641714) is methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate?
The canonical SMILES for methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate is COC(=O)c1cc(S(=O)(=O)Nc2cccc(C3SCCCS3)c2)ccc1O.
What is the InChIKey of methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate?
The InChIKey is PTIDZJOFXLSTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5S3/c1-24-17(21)15-11-14(6-7-16(15)20)27(22,23)19-13-5-2-4-12(10-13)18-25-8-3-9-26-18/h2,4-7,10-11,18-20H,3,8-9H2,1H3.
What are the key properties of methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate?
methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate has a molecular weight of 425.55 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(1,3-dithian-2-yl)phenyl]sulfamoyl]-2-hydroxybenzoate is sourced from PubChem (CID 91641714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).