2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid

C18H21N3O5S — CID 141121810

IUPAC2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(N)c(N)cc2C2CCCN2C(=O)O)cc1
InChIInChI=1S/C18H21N3O5S/c1-27(24,25)12-6-4-11(5-7-12)26-17-10-15(20)14(19)9-13(17)16-3-2-8-21(16)18(22)23/h4-7,9-10,16H,2-3,8,19-20H2,1H3,(H,22,23)
InChIKeyKKARCEWLKFTQMM-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.86
Rot. Bonds4

About 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid

2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid (PubChem CID 141121810) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid
PubChem CID141121810
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(Oc2cc(N)c(N)cc2C2CCCN2C(=O)O)cc1
InChIInChI=1S/C18H21N3O5S/c1-27(24,25)12-6-4-11(5-7-12)26-17-10-15(20)14(19)9-13(17)16-3-2-8-21(16)18(22)23/h4-7,9-10,16H,2-3,8,19-20H2,1H3,(H,22,23)
InChIKeyKKARCEWLKFTQMM-UHFFFAOYSA-N
XLogP2.86
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4,5-diamino-2-[4-(2-fluorophenyl)phenoxy]phenyl]pyrrolidine-1-carboxylate
CID 23145792
3-amino-4-(4-methylsulfonylphenoxy)benzoic acid
CID 60987365
methyl 6-[6-(1-acetylpyrrolidin-2-yl)-5-(4-methylsulfonylphenoxy)-1H-benzimidazol-2-yl]pyridine-3-carboxylate
CID 23145539
(2-chloro-5-methylsulfonylphenyl)-[2-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 78779298
[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-[1-(4-methoxyphenyl)sulfonylpiperidin-3-yl]methanone
CID 46421436
2-(5-amino-2-cyclopropylsulfanylphenyl)pyrrolidine-1-carboxylic acid
CID 68508718
4-[4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]phenoxy]benzamide
CID 56545543
4-(4-methylsulfonylphenoxy)piperidine-1-carboxamide
CID 71166636
2-methyl-4-(4-methylsulfonylphenoxy)-2,3-dihydro-1-benzofuran-6-carboxylic acid
CID 67482420
3-fluoro-4-(4-methylsulfonylphenoxy)aniline
CID 43806836
3-iodo-4-(4-methylsulfonylphenoxy)aniline
CID 66095645
5-amino-6-(4-methylsulfonylphenoxy)pyridine-3-carboxylic acid
CID 81447419

Frequently Asked Questions

What is the IUPAC name of 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid (CID 141121810) is 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid is CS(=O)(=O)c1ccc(Oc2cc(N)c(N)cc2C2CCCN2C(=O)O)cc1.
What is the InChIKey of 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid?
The InChIKey is KKARCEWLKFTQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-27(24,25)12-6-4-11(5-7-12)26-17-10-15(20)14(19)9-13(17)16-3-2-8-21(16)18(22)23/h4-7,9-10,16H,2-3,8,19-20H2,1H3,(H,22,23).
What are the key properties of 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid?
2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid has a molecular weight of 391.45 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-diamino-2-(4-methylsulfonylphenoxy)phenyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 141121810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).