3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

C22H22ClN5O5S — CID 167444876

IUPAC3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(Cl)cc2OC2CCCC2)c1
InChIInChI=1S/C22H22ClN5O5S/c23-17-10-20(33-15-3-1-2-4-15)18(11-19(17)28-12-24-26-27-28)25-34(31,32)21-9-14(22(29)30)7-8-16(21)13-5-6-13/h7-13,15,25H,1-6H2,(H,29,30)
InChIKeyWOIALKISWLJCII-UHFFFAOYSA-N
MW503.97 g/mol
LogP4.01
Rot. Bonds8

About 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid

3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (PubChem CID 167444876) has the molecular formula C22H22ClN5O5S and a molecular weight of 503.97 g/mol. Its IUPAC name is 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.

Molecular Properties

Compound Name3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
PubChem CID167444876
Molecular FormulaC22H22ClN5O5S
Molecular Weight503.97 g/mol
Exact Mass503.10
IUPAC Name3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid
SMILESO=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(Cl)cc2OC2CCCC2)c1
InChIInChI=1S/C22H22ClN5O5S/c23-17-10-20(33-15-3-1-2-4-15)18(11-19(17)28-12-24-26-27-28)25-34(31,32)21-9-14(22(29)30)7-8-16(21)13-5-6-13/h7-13,15,25H,1-6H2,(H,29,30)
InChIKeyWOIALKISWLJCII-UHFFFAOYSA-N
XLogP4.01
TPSA136.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.97
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The IUPAC name of 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid (CID 167444876) is 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid.
What is the SMILES notation for 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The canonical SMILES for 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is O=C(O)c1ccc(C2CC2)c(S(=O)(=O)Nc2cc(-n3cnnn3)c(Cl)cc2OC2CCCC2)c1.
What is the InChIKey of 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
The InChIKey is WOIALKISWLJCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O5S/c23-17-10-20(33-15-3-1-2-4-15)18(11-19(17)28-12-24-26-27-28)25-34(31,32)21-9-14(22(29)30)7-8-16(21)13-5-6-13/h7-13,15,25H,1-6H2,(H,29,30).
What are the key properties of 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid?
3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid has a molecular weight of 503.97 g/mol, XLogP of 4.01, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-cyclopentyloxy-5-(tetrazol-1-yl)phenyl]sulfamoyl]-4-cyclopropylbenzoic acid is sourced from PubChem (CID 167444876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).