4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

C19H22N2O5S — CID 21312189

IUPAC4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCOc1ccc(Cc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-15-6-4-13(5-7-15)10-16-17(21-8-2-3-9-21)11-14(19(22)23)12-18(16)27(20,24)25/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,23)(H2,20,24,25)
InChIKeyTVFJRXDSWWHOKO-UHFFFAOYSA-N
MW390.46 g/mol
LogP2.23
Rot. Bonds6

About 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 21312189) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID21312189
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCOc1ccc(Cc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-15-6-4-13(5-7-15)10-16-17(21-8-2-3-9-21)11-14(19(22)23)12-18(16)27(20,24)25/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,23)(H2,20,24,25)
InChIKeyTVFJRXDSWWHOKO-UHFFFAOYSA-N
XLogP2.23
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Piretanide
CID 4849
Besunide
CID 37386
3-[(4-Methoxy-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1310240
Methyl 3-[(4-methoxyphenyl)sulfonyl-methylamino]-4-methylbenzoate
CID 53260269
2-[4-[[1-(2-Methoxy-5-methylphenyl)sulfonyl-2,3-dihydroindole-6-carbonyl]amino]phenyl]acetic acid
CID 24962352
4-[2-[1-(3-Methoxyphenyl)sulfonyl-2,3-dihydroindol-7-yl]ethyl]benzoic acid
CID 117974435
Benzoic acid, 3-amino-5-(aminosulfonyl)-4-(2-(3,4-dimethoxyphenyl)ethyl)-
CID 3055089
3-[Butyl(3-hydroxypropyl)amino]-4-(3-fluorophenyl)-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 68069605
3-(Dibutylamino)-5-ethylsulfonyl-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 89519102
3-[Amino(butyl)amino]-5-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 89519160
3-(Butylamino)-5-methylsulfonyl-4-[3-(trifluoromethoxy)phenyl]benzoic acid
CID 123180379
3-(Dibutylamino)-5-methylsulfonyl-4-[4-(trifluoromethoxy)phenyl]benzoic acid
CID 145565093

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 21312189) is 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is COc1ccc(Cc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is TVFJRXDSWWHOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-26-15-6-4-13(5-7-15)10-16-17(21-8-2-3-9-21)11-14(19(22)23)12-18(16)27(20,24)25/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,23)(H2,20,24,25).
What are the key properties of 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 390.46 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxyphenyl)methyl]-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).