4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid

C18H20N2O5S2 — CID 21312145

IUPAC4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
SMILESCC1CCN(c2cc(C(=O)O)cc(S(N)(=O)=O)c2S(=O)c2ccccc2)C1
InChIInChI=1S/C18H20N2O5S2/c1-12-7-8-20(11-12)15-9-13(18(21)22)10-16(27(19,24)25)17(15)26(23)14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22)(H2,19,24,25)
InChIKeyLNVUYRTYABSBOW-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.05
Rot. Bonds5

About 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid

4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid (PubChem CID 21312145) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
PubChem CID21312145
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
SMILESCC1CCN(c2cc(C(=O)O)cc(S(N)(=O)=O)c2S(=O)c2ccccc2)C1
InChIInChI=1S/C18H20N2O5S2/c1-12-7-8-20(11-12)15-9-13(18(21)22)10-16(27(19,24)25)17(15)26(23)14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22)(H2,19,24,25)
InChIKeyLNVUYRTYABSBOW-UHFFFAOYSA-N
XLogP2.05
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21312217
4-methyl-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 70606869
4-chloro-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid
CID 21312127
3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21312130
4-(benzenesulfonyl)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 12783059
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
CID 167493964
4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312133
5-acetyl-2-[(1S,6R)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]benzenesulfonamide
CID 129432536
[4-(3-methylpyrrolidin-1-yl)-3-nitrophenyl]-phenylmethanone
CID 86879062
3-fluoro-2-methyl-5-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 65388971
2-(3-methylpiperidin-1-yl)sulfonylbenzenesulfonamide
CID 43342652
4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 150509605

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid (CID 21312145) is 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid is CC1CCN(c2cc(C(=O)O)cc(S(N)(=O)=O)c2S(=O)c2ccccc2)C1.
What is the InChIKey of 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
The InChIKey is LNVUYRTYABSBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-12-7-8-20(11-12)15-9-13(18(21)22)10-16(27(19,24)25)17(15)26(23)14-5-3-2-4-6-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,22)(H2,19,24,25).
What are the key properties of 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid?
4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid has a molecular weight of 408.50 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfinyl)-3-(3-methylpyrrolidin-1-yl)-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).