(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid

C12H15N3O4S2 — CID 10568362

IUPAC(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15N3O4S2/c13-21(18,19)9-5-3-8(4-6-9)14-12(20)15-7-1-2-10(15)11(16)17/h3-6,10H,1-2,7H2,(H,14,20)(H,16,17)(H2,13,18,19)/t10-/m0/s1
InChIKeyVHZVQRFYYPOCQY-JTQLQIEISA-N
MW329.40 g/mol
LogP0.58
Rot. Bonds3

About (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid (PubChem CID 10568362) has the molecular formula C12H15N3O4S2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid
PubChem CID10568362
Molecular FormulaC12H15N3O4S2
Molecular Weight329.40 g/mol
Exact Mass329.05
IUPAC Name(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid
SMILESNS(=O)(=O)c1ccc(NC(=S)N2CCC[C@H]2C(=O)O)cc1
InChIInChI=1S/C12H15N3O4S2/c13-21(18,19)9-5-3-8(4-6-9)14-12(20)15-7-1-2-10(15)11(16)17/h3-6,10H,1-2,7H2,(H,14,20)(H,16,17)(H2,13,18,19)/t10-/m0/s1
InChIKeyVHZVQRFYYPOCQY-JTQLQIEISA-N
XLogP0.58
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-Sulfamoyl-phenyl)-thioureido]-acetic acid
CID 10850981
1-(4-Amino-benzenesulfonyl)-pyrrolidine-2-carboxylic acid
CID 3135547
(S)-2-[3-(4-Sulfamoyl-phenyl)-thioureido]-succinamic acid
CID 10088969
3-[3-(4-Sulfamoyl-phenyl)-thioureido]-propionic acid
CID 10494655
4-[3-(4-Sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10495711
(S)-4-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10497717
(S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10568499
(S)-2-[3-(4-Sulfamoyl-phenyl)-thioureido]-propionic acid
CID 10590553
(2S,3S)-3-Methyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-pentanoic acid
CID 10712555
(S)-4-Methylsulfanyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10737443
(S)-4-Carbamoyl-2-[3-(4-sulfamoyl-phenyl)-thioureido]-butyric acid
CID 10784749
2-[[2-[[(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetic acid
CID 10836973

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid (CID 10568362) is (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid is NS(=O)(=O)c1ccc(NC(=S)N2CCC[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VHZVQRFYYPOCQY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15N3O4S2/c13-21(18,19)9-5-3-8(4-6-9)14-12(20)15-7-1-2-10(15)11(16)17/h3-6,10H,1-2,7H2,(H,14,20)(H,16,17)(H2,13,18,19)/t10-/m0/s1.
What are the key properties of (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 0.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-sulfamoylphenyl)carbamothioyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10568362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).