2-cyanoethylsulfamoylcarbamic acid

C4H7N3O4S — CID 87491774

IUPAC2-cyanoethylsulfamoylcarbamic acid
SMILESN#CCCNS(=O)(=O)NC(=O)O
InChIInChI=1S/C4H7N3O4S/c5-2-1-3-6-12(10,11)7-4(8)9/h6-7H,1,3H2,(H,8,9)
InChIKeyMPGNEEHZVZTFML-UHFFFAOYSA-N
MW193.18 g/mol
LogP-1.00
Rot. Bonds4

About 2-cyanoethylsulfamoylcarbamic acid

2-cyanoethylsulfamoylcarbamic acid (PubChem CID 87491774) has the molecular formula C4H7N3O4S and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-cyanoethylsulfamoylcarbamic acid.

Molecular Properties

Compound Name2-cyanoethylsulfamoylcarbamic acid
PubChem CID87491774
Molecular FormulaC4H7N3O4S
Molecular Weight193.18 g/mol
Exact Mass193.02
IUPAC Name2-cyanoethylsulfamoylcarbamic acid
SMILESN#CCCNS(=O)(=O)NC(=O)O
InChIInChI=1S/C4H7N3O4S/c5-2-1-3-6-12(10,11)7-4(8)9/h6-7H,1,3H2,(H,8,9)
InChIKeyMPGNEEHZVZTFML-UHFFFAOYSA-N
XLogP-1.00
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-cyanoethylsulfamoylcarbamic 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

2-hydroxyethylsulfamoylcarbamic acid
CID 87494951
methyl 2-(2-cyanoethylsulfamoyl)acetate
CID 62653120
N-(2-cyanoethyl)-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 3702702
ethyl 3-(2-cyanoethylsulfamoyl)propanoate
CID 62653299
5-(2-cyanoethylsulfamoyl)-3-methylthiophene-2-carboxylic acid
CID 55102481
2-[2-(2-cyanoethylamino)-2-oxoethyl]sulfonylacetic acid
CID 24707186
N-(2-cyanoethyl)-1-phenylmethanesulfonamide
CID 3754480
methyl N-(but-3-ynylsulfamoyl)carbamate
CID 114466093
5-(ethylsulfamoylamino)pentanenitrile
CID 115638449
sodium;2-(2-cyanoethylamino)acetic acid;hydride
CID 173295296
3-[4-(2-cyanoethylsulfamoyl)phenoxy]propanoic acid
CID 62666959
5-cyanopentylcarbamic acid;hydrochloride
CID 88781011

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethylsulfamoylcarbamic acid?
The IUPAC name of 2-cyanoethylsulfamoylcarbamic acid (CID 87491774) is 2-cyanoethylsulfamoylcarbamic acid.
What is the SMILES notation for 2-cyanoethylsulfamoylcarbamic acid?
The canonical SMILES for 2-cyanoethylsulfamoylcarbamic acid is N#CCCNS(=O)(=O)NC(=O)O.
What is the InChIKey of 2-cyanoethylsulfamoylcarbamic acid?
The InChIKey is MPGNEEHZVZTFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7N3O4S/c5-2-1-3-6-12(10,11)7-4(8)9/h6-7H,1,3H2,(H,8,9).
What are the key properties of 2-cyanoethylsulfamoylcarbamic acid?
2-cyanoethylsulfamoylcarbamic acid has a molecular weight of 193.18 g/mol, XLogP of -1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethylsulfamoylcarbamic acid is sourced from PubChem (CID 87491774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).