methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate

C18H16N2O4S2 — CID 54158734

IUPACmethyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(N)c(Sc2ccccc2)c(S(=O)(=O)n2cccc2)c1
InChIInChI=1S/C18H16N2O4S2/c1-24-18(21)13-11-15(19)17(25-14-7-3-2-4-8-14)16(12-13)26(22,23)20-9-5-6-10-20/h2-12H,19H2,1H3
InChIKeyOMXNVFSMWXDZJJ-UHFFFAOYSA-N
MW388.47 g/mol
LogP3.25
Rot. Bonds5

About methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate

methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate (PubChem CID 54158734) has the molecular formula C18H16N2O4S2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate
PubChem CID54158734
Molecular FormulaC18H16N2O4S2
Molecular Weight388.47 g/mol
Exact Mass388.06
IUPAC Namemethyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate
SMILESCOC(=O)c1cc(N)c(Sc2ccccc2)c(S(=O)(=O)n2cccc2)c1
InChIInChI=1S/C18H16N2O4S2/c1-24-18(21)13-11-15(19)17(25-14-7-3-2-4-8-14)16(12-13)26(22,23)20-9-5-6-10-20/h2-12H,19H2,1H3
InChIKeyOMXNVFSMWXDZJJ-UHFFFAOYSA-N
XLogP3.25
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-hydroxy-5-methyl-4-phenylsulfanylbenzoate
CID 134930296
methyl 3-amino-4-methylsulfonylbenzoate
CID 19096023
methyl 4-amino-3-(benzenesulfonyl)benzoate
CID 11066234
methyl 4-bromo-2-phenylsulfanyl-5-sulfamoylbenzoate
CID 126507919
3-amino-4-(4-methoxycarbonylphenyl)sulfanylbenzoic acid
CID 91878745
methyl 3-(3,4-diaminophenyl)sulfanylbenzoate
CID 22022418
methyl 3-amino-4-(methanesulfonamido)benzoate
CID 163342868
methyl 3-amino-4-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)benzoate
CID 62850719
methyl 6-phenylsulfanylpyridine-3-carboxylate
CID 54238786
methyl 7-amino-1-methylindole-5-carboxylate
CID 118394722
methyl 5,5-dimethyl-8-phenylsulfanyl-6H-naphthalene-2-carboxylate
CID 22571588
methyl benzoate;hydrate
CID 141218240

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate?
The IUPAC name of methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate (CID 54158734) is methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate.
What is the SMILES notation for methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate?
The canonical SMILES for methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate is COC(=O)c1cc(N)c(Sc2ccccc2)c(S(=O)(=O)n2cccc2)c1.
What is the InChIKey of methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate?
The InChIKey is OMXNVFSMWXDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S2/c1-24-18(21)13-11-15(19)17(25-14-7-3-2-4-8-14)16(12-13)26(22,23)20-9-5-6-10-20/h2-12H,19H2,1H3.
What are the key properties of methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate?
methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate has a molecular weight of 388.47 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-phenylsulfanyl-5-pyrrol-1-ylsulfonylbenzoate is sourced from PubChem (CID 54158734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).