4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

C18H20N2O6S — CID 21312133

IUPAC4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCOc1ccc(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O6S/c1-25-13-4-6-14(7-5-13)26-17-15(20-8-2-3-9-20)10-12(18(21)22)11-16(17)27(19,23)24/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)(H2,19,23,24)
InChIKeyMPJXTRVRXSIPLD-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.43
Rot. Bonds6

About 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 21312133) has the molecular formula C18H20N2O6S and a molecular weight of 392.43 g/mol. Its IUPAC name is 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID21312133
Molecular FormulaC18H20N2O6S
Molecular Weight392.43 g/mol
Exact Mass392.10
IUPAC Name4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCOc1ccc(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C18H20N2O6S/c1-25-13-4-6-14(7-5-13)26-17-15(20-8-2-3-9-20)10-12(18(21)22)11-16(17)27(19,23)24/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)(H2,19,23,24)
InChIKeyMPJXTRVRXSIPLD-UHFFFAOYSA-N
XLogP2.43
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(4-methoxyphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312206
4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312122
4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312218
4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 150509605
4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312078
4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312144
4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312223
3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21312130
4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate
CID 143445723
4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312161
3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21312217
3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
CID 16657769

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 21312133) is 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is COc1ccc(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is MPJXTRVRXSIPLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O6S/c1-25-13-4-6-14(7-5-13)26-17-15(20-8-2-3-9-20)10-12(18(21)22)11-16(17)27(19,23)24/h4-7,10-11H,2-3,8-9H2,1H3,(H,21,22)(H2,19,23,24).
What are the key properties of 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 392.43 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).