4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

C18H22N2O5S — CID 143445722

IUPAC4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCC1(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)C=CC=CC1
InChIInChI=1S/C18H22N2O5S/c1-18(7-3-2-4-8-18)25-16-14(20-9-5-6-10-20)11-13(17(21)22)12-15(16)26(19,23)24/h2-4,7,11-12H,5-6,8-10H2,1H3,(H,21,22)(H2,19,23,24)
InChIKeyUFPBJBPAXIXROJ-UHFFFAOYSA-N
MW378.45 g/mol
LogP2.29
Rot. Bonds5

About 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 143445722) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID143445722
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCC1(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)C=CC=CC1
InChIInChI=1S/C18H22N2O5S/c1-18(7-3-2-4-8-18)25-16-14(20-9-5-6-10-20)11-13(17(21)22)12-15(16)26(19,23)24/h2-4,7,11-12H,5-6,8-10H2,1H3,(H,21,22)(H2,19,23,24)
InChIKeyUFPBJBPAXIXROJ-UHFFFAOYSA-N
XLogP2.29
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 143445722) is 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is CC1(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)C=CC=CC1.
What is the InChIKey of 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is UFPBJBPAXIXROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-18(7-3-2-4-8-18)25-16-14(20-9-5-6-10-20)11-13(17(21)22)12-15(16)26(19,23)24/h2-4,7,11-12H,5-6,8-10H2,1H3,(H,21,22)(H2,19,23,24).
What are the key properties of 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 378.45 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 143445722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).