methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate

C14H12BrNO4S2 — CID 126507919

IUPACmethyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1
InChIInChI=1S/C14H12BrNO4S2/c1-20-14(17)10-7-13(22(16,18)19)11(15)8-12(10)21-9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,18,19)
InChIKeyGQCMPNUIFCSUBK-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.03
Rot. Bonds4

About methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate

methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate (PubChem CID 126507919) has the molecular formula C14H12BrNO4S2 and a molecular weight of 402.29 g/mol. Its IUPAC name is methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate
PubChem CID126507919
Molecular FormulaC14H12BrNO4S2
Molecular Weight402.29 g/mol
Exact Mass400.94
IUPAC Namemethyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1
InChIInChI=1S/C14H12BrNO4S2/c1-20-14(17)10-7-13(22(16,18)19)11(15)8-12(10)21-9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,18,19)
InChIKeyGQCMPNUIFCSUBK-UHFFFAOYSA-N
XLogP3.03
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-methyl-2-phenylsulfanylbenzoate
CID 21481132
methyl 2-bromo-4-methyl-5-sulfamoylbenzoate
CID 18937264
N-butyl-4-chloro-2-phenylsulfanyl-5-sulfamoylbenzamide
CID 126508306
methyl 5-amino-2-(3-bromophenyl)sulfanylbenzoate
CID 62805887
4-amino-6-phenylsulfanylbenzene-1,3-disulfonamide
CID 121003354
methyl 2,4-dimethoxy-5-sulfamoylbenzoate
CID 63840880
methyl 2-bromo-5-sulfamoylbenzoate
CID 43828340
2-phenylsulfanyl-5-sulfamoylbenzoic acid
CID 43217535
2-benzylsulfanyl-4-bromo-N-butyl-5-sulfamoylbenzamide
CID 126508116
methyl 3,4-diamino-5-bromo-2-hydroxybenzoate
CID 23046711
5-bromo-2-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91877531
methyl 4,5-dimethoxy-2-(4-methoxyphenyl)sulfanylbenzoate
CID 146311234

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate?
The IUPAC name of methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate (CID 126507919) is methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate?
The canonical SMILES for methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)c(Br)cc1Sc1ccccc1.
What is the InChIKey of methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate?
The InChIKey is GQCMPNUIFCSUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4S2/c1-20-14(17)10-7-13(22(16,18)19)11(15)8-12(10)21-9-5-3-2-4-6-9/h2-8H,1H3,(H2,16,18,19).
What are the key properties of methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate?
methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate has a molecular weight of 402.29 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate is sourced from PubChem (CID 126507919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).