(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate

C15H14ClNO4S2 — CID 2682456

IUPAC(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
SMILESCSc1ccc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C15H14ClNO4S2/c1-22-12-5-2-10(3-6-12)9-21-15(18)11-4-7-13(16)14(8-11)23(17,19)20/h2-8H,9H2,1H3,(H2,17,19,20)
InChIKeyQYAASEOOOVTGSJ-UHFFFAOYSA-N
MW371.87 g/mol
LogP3.07
Rot. Bonds5

About (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate

(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate (PubChem CID 2682456) has the molecular formula C15H14ClNO4S2 and a molecular weight of 371.87 g/mol. Its IUPAC name is (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate.

Molecular Properties

Compound Name(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
PubChem CID2682456
Molecular FormulaC15H14ClNO4S2
Molecular Weight371.87 g/mol
Exact Mass371.01
IUPAC Name(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate
SMILESCSc1ccc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C15H14ClNO4S2/c1-22-12-5-2-10(3-6-12)9-21-15(18)11-4-7-13(16)14(8-11)23(17,19)20/h2-8H,9H2,1H3,(H2,17,19,20)
InChIKeyQYAASEOOOVTGSJ-UHFFFAOYSA-N
XLogP3.07
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.87
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-chloro-3-sulfamoylbenzoate
CID 15938945
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2-ethylbutyl 4-chloro-3-sulfamoylbenzoate
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(4-nitrophenyl)methyl 4-chloro-3-methylsulfonylbenzoate
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(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
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propan-2-yl 4-chloro-3-sulfamoylbenzoate
CID 46638407
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327
(4-chlorophenyl)methyl 3,4-dichlorobenzoate
CID 977859
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
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(4-methylsulfanylphenyl)methyl 4-(carbamoylamino)benzoate
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cyclopentyl 4-chloro-3-sulfamoylbenzoate
CID 65379832

Frequently Asked Questions

What is the IUPAC name of (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate?
The IUPAC name of (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate (CID 2682456) is (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate.
What is the SMILES notation for (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate?
The canonical SMILES for (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate is CSc1ccc(COC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate?
The InChIKey is QYAASEOOOVTGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S2/c1-22-12-5-2-10(3-6-12)9-21-15(18)11-4-7-13(16)14(8-11)23(17,19)20/h2-8H,9H2,1H3,(H2,17,19,20).
What are the key properties of (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate?
(4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate has a molecular weight of 371.87 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylsulfanylphenyl)methyl 4-chloro-3-sulfamoylbenzoate is sourced from PubChem (CID 2682456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).