methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate

C25H21ClN2O5S2 — CID 155271672

IUPACmethyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3cnoc3C)ccc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C25H21ClN2O5S2/c1-14-20(13-27-33-14)16-5-8-19(22-9-10-24(26)34-22)21(11-16)28-35(30,31)23-12-17(25(29)32-2)6-7-18(23)15-3-4-15/h5-13,15,28H,3-4H2,1-2H3
InChIKeyYIZPHQGDLUXNMZ-UHFFFAOYSA-N
MW529.04 g/mol
LogP6.50
Rot. Bonds7

About methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate

methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (PubChem CID 155271672) has the molecular formula C25H21ClN2O5S2 and a molecular weight of 529.04 g/mol. Its IUPAC name is methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
PubChem CID155271672
Molecular FormulaC25H21ClN2O5S2
Molecular Weight529.04 g/mol
Exact Mass528.06
IUPAC Namemethyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3cnoc3C)ccc2-c2ccc(Cl)s2)c1
InChIInChI=1S/C25H21ClN2O5S2/c1-14-20(13-27-33-14)16-5-8-19(22-9-10-24(26)34-22)21(11-16)28-35(30,31)23-12-17(25(29)32-2)6-7-18(23)15-3-4-15/h5-13,15,28H,3-4H2,1-2H3
InChIKeyYIZPHQGDLUXNMZ-UHFFFAOYSA-N
XLogP6.50
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.04
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate with MolForge

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Related Compounds

3-[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 155279907
3-[[4-chloro-2-(5-chlorothiophen-2-yl)-5-cyanophenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271651
methyl 4-[(5-cyclopropyl-1,2-oxazol-4-yl)sulfamoyl]-3-methylbenzoate
CID 146092511
methyl 4-cyclopropyl-3-[[2-thiophen-2-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718047
4-cyclopropyl-3-[[2-(5-cyclopropylthiophen-2-yl)-5-methylsulfonylphenyl]sulfamoyl]benzoic acid
CID 155272119
methyl 3-[[2-cyclopentyloxy-5-(1,2-thiazol-5-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 167444920
3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 155271348
methyl 3-[[4-chloro-5-(2-methylpyrazol-3-yl)-2-pyrrol-1-ylphenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 155271601
methyl 4-bromo-3-[[2-(5-methylthiophen-2-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoate
CID 155718039
3-[2-cyclopentyloxy-5-(5-methyl-1,2-oxazol-4-yl)anilino]sulfanyl-4-cyclopropylbenzoic acid
CID 167444927
dimethyl 2-[(4-chloro-2-methoxy-5-methylphenyl)sulfamoyl]benzene-1,4-dicarboxylate
CID 29424922
methyl 3-[[5-cyano-2-(5-cyanothiophen-2-yl)phenyl]sulfamoyl]-4-methoxybenzoate
CID 155271358

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate (CID 155271672) is methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-c3cnoc3C)ccc2-c2ccc(Cl)s2)c1.
What is the InChIKey of methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
The InChIKey is YIZPHQGDLUXNMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O5S2/c1-14-20(13-27-33-14)16-5-8-19(22-9-10-24(26)34-22)21(11-16)28-35(30,31)23-12-17(25(29)32-2)6-7-18(23)15-3-4-15/h5-13,15,28H,3-4H2,1-2H3.
What are the key properties of methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate?
methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate has a molecular weight of 529.04 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(5-chlorothiophen-2-yl)-5-(5-methyl-1,2-oxazol-4-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 155271672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).