(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid

C18H19N3O5S — CID 10157151

IUPAC(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)O)N(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C18H19N3O5S/c19-17(20)12-5-4-6-13(9-12)26-14-10-16(18(22)23)21(11-14)27(24,25)15-7-2-1-3-8-15/h1-9,14,16H,10-11H2,(H3,19,20)(H,22,23)/t14-,16+/m1/s1
InChIKeyUGKDPKWNFJKUEQ-ZBFHGGJFSA-N
MW389.43 g/mol
LogP1.27
Rot. Bonds6

About (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid

(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid (PubChem CID 10157151) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
PubChem CID10157151
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid
SMILES[H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)O)N(S(=O)(=O)c3ccccc3)C2)c1
InChIInChI=1S/C18H19N3O5S/c19-17(20)12-5-4-6-13(9-12)26-14-10-16(18(22)23)21(11-14)27(24,25)15-7-2-1-3-8-15/h1-9,14,16H,10-11H2,(H3,19,20)(H,22,23)/t14-,16+/m1/s1
InChIKeyUGKDPKWNFJKUEQ-ZBFHGGJFSA-N
XLogP1.27
TPSA133.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[(3R,5S)-1-(benzenesulfonyl)-5-(1-hydroxyethenyl)pyrrolidin-3-yl]oxybenzenecarboximidamide;(2S,4R)-4-(3-carbamimidoylphenoxy)-1-methylsulfonylpyrrolidine-2-carboxylic acid
CID 157140556
4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylic acid
CID 22084737
(2S,4R)-1-benzoyl-4-(3-carbamimidoylphenoxy)-N-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 10162374
(2S,4R)-N,1-dibenzyl-4-(3-carbamimidoylphenoxy)-N-methylpyrrolidine-2-carboxamide
CID 10203777
prop-2-enyl (2S,4R)-4-(3-carbamimidoylphenoxy)-1-ethylpyrrolidine-2-carboxylate
CID 59897327
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-(4-chlorophenyl)-1-ethylpyrrolidine-2-carboxamide
CID 59897334
[(2R,4S)-1-(benzenesulfonyl)-4-phenoxypyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110196831
methyl (2S,4S)-1-(3,4-dimethoxyphenyl)sulfonyl-4-phenoxypyrrolidine-2-carboxylate
CID 59908685
1-(4-methoxyphenyl)sulfonyl-4-phenoxy-N-phenylpyrrolidine-2-carboxamide
CID 169284552
[(2S,4S)-1-(benzenesulfonyl)-4-pyridin-3-yloxypyrrolidin-2-yl]-pyrrolidin-1-ylmethanone
CID 110198960
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[(4-carbamimidoylphenyl)methyl]-1-[(4-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 10301391
(2S,4S)-1-methyl-4-phenoxypyrrolidine-2-carboxylic acid
CID 58778842

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid (CID 10157151) is (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid is [H]/N=C(\N)c1cccc(O[C@@H]2C[C@@H](C(=O)O)N(S(=O)(=O)c3ccccc3)C2)c1.
What is the InChIKey of (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid?
The InChIKey is UGKDPKWNFJKUEQ-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H19N3O5S/c19-17(20)12-5-4-6-13(9-12)26-14-10-16(18(22)23)21(11-14)27(24,25)15-7-2-1-3-8-15/h1-9,14,16H,10-11H2,(H3,19,20)(H,22,23)/t14-,16+/m1/s1.
What are the key properties of (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid?
(2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid has a molecular weight of 389.43 g/mol, XLogP of 1.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(benzenesulfonyl)-4-(3-carbamimidoylphenoxy)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10157151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).