3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid

C12H19N3O5S3 — CID 167983701

IUPAC3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCN(C)S(=O)(=O)c1c[nH]c(C(=O)NCCSSCCC(=O)O)c1
InChIInChI=1S/C12H19N3O5S3/c1-15(2)23(19,20)9-7-10(14-8-9)12(18)13-4-6-22-21-5-3-11(16)17/h7-8,14H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyNLTSRLKQTWITFY-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.85
Rot. Bonds10

About 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid

3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid (PubChem CID 167983701) has the molecular formula C12H19N3O5S3 and a molecular weight of 381.50 g/mol. Its IUPAC name is 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
PubChem CID167983701
Molecular FormulaC12H19N3O5S3
Molecular Weight381.50 g/mol
Exact Mass381.05
IUPAC Name3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid
SMILESCN(C)S(=O)(=O)c1c[nH]c(C(=O)NCCSSCCC(=O)O)c1
InChIInChI=1S/C12H19N3O5S3/c1-15(2)23(19,20)9-7-10(14-8-9)12(18)13-4-6-22-21-5-3-11(16)17/h7-8,14H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyNLTSRLKQTWITFY-UHFFFAOYSA-N
XLogP0.85
TPSA119.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(hydrazinecarbonyl)-N,N-dimethyl-1H-pyrrole-3-sulfonamide
CID 16780083
4-(dimethylsulfamoyl)-1H-pyrrole-2-carboxylic acid
CID 16780472
N-propyl-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65375918
5-(hydrazinecarbonyl)-N,N-dipropyl-1H-pyrrole-3-sulfonamide
CID 16780236
5-(hydrazinecarbonyl)-N-methyl-N-phenyl-1H-pyrrole-3-sulfonamide
CID 16779931
5-(2-methylsulfonylethylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367080
N-pentyl-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 65375173
4-[2-methoxyethyl(methyl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 61042051
5-(pentylcarbamoyl)-1H-pyrrole-3-sulfonyl chloride
CID 65367021
2-[2-[(4-chloro-1H-pyrrole-2-carbonyl)amino]ethylsulfanyl]acetic acid
CID 115909965
3-[2-[[5-(tert-butylsulfamoyl)-2-chlorobenzoyl]amino]ethyldisulfanyl]propanoic acid
CID 166422612
N-(3-methyl-2-propan-2-ylbutyl)-4-sulfamoyl-1H-pyrrole-2-carboxamide
CID 102915536

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The IUPAC name of 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid (CID 167983701) is 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid.
What is the SMILES notation for 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The canonical SMILES for 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid is CN(C)S(=O)(=O)c1c[nH]c(C(=O)NCCSSCCC(=O)O)c1.
What is the InChIKey of 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
The InChIKey is NLTSRLKQTWITFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O5S3/c1-15(2)23(19,20)9-7-10(14-8-9)12(18)13-4-6-22-21-5-3-11(16)17/h7-8,14H,3-6H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid?
3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid has a molecular weight of 381.50 g/mol, XLogP of 0.85, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-(dimethylsulfamoyl)-1H-pyrrole-2-carbonyl]amino]ethyldisulfanyl]propanoic acid is sourced from PubChem (CID 167983701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).