3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid

C20H24N2O5S — CID 99979468

IUPAC3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N2CCCC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-27-17-7-4-15(5-8-17)10-11-21-28(25,26)19-14-16(20(23)24)6-9-18(19)22-12-2-3-13-22/h4-9,14,21H,2-3,10-13H2,1H3,(H,23,24)
InChIKeyYNFRLRLXBOWCPV-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.51
Rot. Bonds8

About 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid

3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid (PubChem CID 99979468) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
PubChem CID99979468
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N2CCCC2)cc1
InChIInChI=1S/C20H24N2O5S/c1-27-17-7-4-15(5-8-17)10-11-21-28(25,26)19-14-16(20(23)24)6-9-18(19)22-12-2-3-13-22/h4-9,14,21H,2-3,10-13H2,1H3,(H,23,24)
InChIKeyYNFRLRLXBOWCPV-UHFFFAOYSA-N
XLogP2.51
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979592
4-fluoro-3-[2-(4-methoxyphenyl)ethylsulfamoyl]benzoic acid
CID 9160344
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(methylamino)benzoic acid
CID 99988535
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-(propan-2-ylamino)benzoic acid
CID 99979401
4-[2-(4-methoxyphenyl)ethylamino]-3-(pentylsulfamoyl)benzoic acid
CID 99980531
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(2R)-pentan-2-yl]amino]benzoic acid
CID 99979486
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-[[(1R)-1-phenylethyl]amino]benzoic acid
CID 99979450
3-(benzylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99979035
3-[2-(4-fluorophenyl)ethylsulfamoyl]-4-methoxybenzoic acid
CID 1242504
3-(tert-butylsulfamoyl)-4-[2-(4-methoxyphenyl)ethylamino]benzoic acid
CID 99978018
1-(4-methoxyphenyl)-N-[2-(4-pyrrolidin-1-ylphenyl)ethyl]methanesulfonamide
CID 16890576
4-(tert-butylamino)-3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]benzoic acid
CID 99979525

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid (CID 99979468) is 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid is COc1ccc(CCNS(=O)(=O)c2cc(C(=O)O)ccc2N2CCCC2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
The InChIKey is YNFRLRLXBOWCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-27-17-7-4-15(5-8-17)10-11-21-28(25,26)19-14-16(20(23)24)6-9-18(19)22-12-2-3-13-22/h4-9,14,21H,2-3,10-13H2,1H3,(H,23,24).
What are the key properties of 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid?
3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid has a molecular weight of 404.49 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid is sourced from PubChem (CID 99979468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).