methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate

C21H23N5O5S — CID 171482247

IUPACmethyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2OC(C)C)c1
InChIInChI=1S/C21H23N5O5S/c1-13(2)31-19-9-7-16(26-12-22-24-25-26)11-18(19)23-32(28,29)20-10-15(21(27)30-3)6-8-17(20)14-4-5-14/h6-14,23H,4-5H2,1-3H3
InChIKeyDVMWVQYBYPCMQG-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.91
Rot. Bonds8

About methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate

methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (PubChem CID 171482247) has the molecular formula C21H23N5O5S and a molecular weight of 457.51 g/mol. Its IUPAC name is methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
PubChem CID171482247
Molecular FormulaC21H23N5O5S
Molecular Weight457.51 g/mol
Exact Mass457.14
IUPAC Namemethyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2OC(C)C)c1
InChIInChI=1S/C21H23N5O5S/c1-13(2)31-19-9-7-16(26-12-22-24-25-26)11-18(19)23-32(28,29)20-10-15(21(27)30-3)6-8-17(20)14-4-5-14/h6-14,23H,4-5H2,1-3H3
InChIKeyDVMWVQYBYPCMQG-UHFFFAOYSA-N
XLogP2.91
TPSA125.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-(Tetrazol-1-yl)phenyl] 3-[methoxy(methyl)sulfamoyl]benzoate
CID 16285238
4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 167444939
3-[[2-Cyclopentyloxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444960
methyl 3-[cyclopropyl-[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 167444974
methyl 4-cyclopropyl-3-[[2-[(1R)-2,2-dimethylcyclopentyl]oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 171482246
4-Cyclopropyl-3-[[2-(2,2-dimethylcyclopentyl)oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoic acid
CID 175567236
Methyl 4-cyclopropyl-3-[[2-(2,2-dimethylcyclopentyl)oxy-4-fluoro-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate
CID 175567284
3-[[4-Chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444876
3-[[2-Cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 167444877
methyl 3-[5-[amino-[(Z)-hydrazinylidenemethyl]amino]-2-cyclopentyloxyanilino]sulfanyl-4-cyclopropylbenzoate
CID 167445032
Methyl 3-[[2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoate
CID 169580266
2-[[2-Cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
CID 172498770

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate (CID 171482247) is methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is COC(=O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)ccc2OC(C)C)c1.
What is the InChIKey of methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
The InChIKey is DVMWVQYBYPCMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O5S/c1-13(2)31-19-9-7-16(26-12-22-24-25-26)11-18(19)23-32(28,29)20-10-15(21(27)30-3)6-8-17(20)14-4-5-14/h6-14,23H,4-5H2,1-3H3.
What are the key properties of methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate?
methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate has a molecular weight of 457.51 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclopropyl-3-[[2-propan-2-yloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]benzoate is sourced from PubChem (CID 171482247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).