4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid

C22H35N3O6S — CID 22612929

IUPAC4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1CCN(CCC)S(=O)(=O)N(C)C
InChIInChI=1S/C22H35N3O6S/c1-5-7-18-21(22(26)27)17(16-8-9-19-20(13-16)31-15-30-19)14-24(18)11-12-25(10-6-2)32(28,29)23(3)4/h8-9,13,17-18,21H,5-7,10-12,14-15H2,1-4H3,(H,26,27)
InChIKeyBAGTXXRXNPGSKX-UHFFFAOYSA-N
MW469.60 g/mol
LogP2.20
Rot. Bonds11

About 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid

4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid (PubChem CID 22612929) has the molecular formula C22H35N3O6S and a molecular weight of 469.60 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid
PubChem CID22612929
Molecular FormulaC22H35N3O6S
Molecular Weight469.60 g/mol
Exact Mass469.22
IUPAC Name4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1CCN(CCC)S(=O)(=O)N(C)C
InChIInChI=1S/C22H35N3O6S/c1-5-7-18-21(22(26)27)17(16-8-9-19-20(13-16)31-15-30-19)14-24(18)11-12-25(10-6-2)32(28,29)23(3)4/h8-9,13,17-18,21H,5-7,10-12,14-15H2,1-4H3,(H,26,27)
InChIKeyBAGTXXRXNPGSKX-UHFFFAOYSA-N
XLogP2.20
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.60
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(3-pentylsulfonylpropylamino)ethyl]-2-propylpyrrolidine-3-carboxylic acid
CID 91350640
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[ethylsulfonyl(propyl)amino]ethyl]-2-(4-propoxyphenyl)pyrrolidine-3-carboxylic acid
CID 102426220
methyl 4-(1,3-benzodioxol-5-yl)-2-pentyl-1-[2-[propyl(propylsulfonyl)amino]ethyl]pyrrolidine-3-carboxylate
CID 22322701
(2S,3S,4R)-1-[2-[benzenesulfonyl(propyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 102426216
(2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 10650638
4-(1,3-benzodioxol-5-yl)-2-(3,4-difluorophenyl)-1-[2-[pentylsulfonyl(propyl)amino]ethyl]pyrrolidine-3-carboxylic acid
CID 22322706
(2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-[benzylsulfonyl(propyl)amino]ethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 102426215
(2S,4S)-2-[2-[acetyl(methyl)amino]ethyl]-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 54217040
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
(2R,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-[2-(dibutylamino)-2-oxoethyl]-2-(4-methylpentyl)pyrrolidine-3-carboxylic acid
CID 100918605
4-(1,3-benzodioxol-5-yl)-2-(2-ethoxyethyl)-1-methylpyrrolidine-3-carboxylic acid
CID 87761423
4-(1,3-benzodioxol-5-yl)-1-[2-[butyl-[4-(dimethylamino)butyl]amino]-2-oxoethyl]-2-[2-(methanesulfonamido)ethyl]pyrrolidine-3-carboxylic acid
CID 20870414

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid (CID 22612929) is 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid is CCCC1C(C(=O)O)C(c2ccc3c(c2)OCO3)CN1CCN(CCC)S(=O)(=O)N(C)C.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid?
The InChIKey is BAGTXXRXNPGSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O6S/c1-5-7-18-21(22(26)27)17(16-8-9-19-20(13-16)31-15-30-19)14-24(18)11-12-25(10-6-2)32(28,29)23(3)4/h8-9,13,17-18,21H,5-7,10-12,14-15H2,1-4H3,(H,26,27).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid?
4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid has a molecular weight of 469.60 g/mol, XLogP of 2.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-1-[2-[dimethylsulfamoyl(propyl)amino]ethyl]-2-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 22612929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).