4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid

C17H24N2O7S — CID 108789751

IUPAC4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C17H24N2O7S/c1-25-14-8-7-12(11-15(14)26-2)27(23,24)19-10-4-5-13(19)17(22)18-9-3-6-16(20)21/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyCSNJXSJUGSFEAK-UHFFFAOYSA-N
MW400.45 g/mol
LogP0.84
Rot. Bonds9

About 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid

4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid (PubChem CID 108789751) has the molecular formula C17H24N2O7S and a molecular weight of 400.45 g/mol. Its IUPAC name is 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
PubChem CID108789751
Molecular FormulaC17H24N2O7S
Molecular Weight400.45 g/mol
Exact Mass400.13
IUPAC Name4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid
SMILESCOc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCCC(=O)O)cc1OC
InChIInChI=1S/C17H24N2O7S/c1-25-14-8-7-12(11-15(14)26-2)27(23,24)19-10-4-5-13(19)17(22)18-9-3-6-16(20)21/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,22)(H,20,21)
InChIKeyCSNJXSJUGSFEAK-UHFFFAOYSA-N
XLogP0.84
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 108789725
1-(3,4-dimethoxyphenyl)sulfonyl-N-[2-(dimethylamino)ethyl]pyrrolidine-2-carboxamide
CID 108789839
N-[2-(diethylamino)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789794
1-(3,4-dimethoxyphenyl)sulfonyl-N-methylpyrrolidine-2-carboxamide
CID 18846703
1-(3,4-dimethoxyphenyl)sulfonyl-N-(2-morpholin-4-ylethyl)pyrrolidine-2-carboxamide
CID 108802636
1-(3,4-dimethoxyphenyl)sulfonyl-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
CID 108789736
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-methylpentanoic acid
CID 108789817
N-(4-anilinophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 108789803
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
3-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 108789701
2-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 108789752
1-(3,4-dimethoxyphenyl)sulfonyl-N-(4-methoxy-3-nitrophenyl)pyrrolidine-2-carboxamide
CID 108789861

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid (CID 108789751) is 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid is COc1ccc(S(=O)(=O)N2CCCC2C(=O)NCCCC(=O)O)cc1OC.
What is the InChIKey of 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid?
The InChIKey is CSNJXSJUGSFEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O7S/c1-25-14-8-7-12(11-15(14)26-2)27(23,24)19-10-4-5-13(19)17(22)18-9-3-6-16(20)21/h7-8,11,13H,3-6,9-10H2,1-2H3,(H,18,22)(H,20,21).
What are the key properties of 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid?
4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid has a molecular weight of 400.45 g/mol, XLogP of 0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 108789751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).