[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

C15H16N4O6S3 — CID 130344931

IUPAC[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C15H16N4O6S3/c16-19-18-8-1-9-27(22,23)12-3-5-13(6-4-12)28(24,25)14-7-2-11(26-14)10-17-15(20)21/h2-7,17H,1,8-10H2,(H,20,21)
InChIKeyFXSVWTXOQZNPAF-UHFFFAOYSA-N
MW444.52 g/mol
LogP2.82
Rot. Bonds9

About [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid

[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344931) has the molecular formula C15H16N4O6S3 and a molecular weight of 444.52 g/mol. Its IUPAC name is [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344931
Molecular FormulaC15H16N4O6S3
Molecular Weight444.52 g/mol
Exact Mass444.02
IUPAC Name[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C15H16N4O6S3/c16-19-18-8-1-9-27(22,23)12-3-5-13(6-4-12)28(24,25)14-7-2-11(26-14)10-17-15(20)21/h2-7,17H,1,8-10H2,(H,20,21)
InChIKeyFXSVWTXOQZNPAF-UHFFFAOYSA-N
XLogP2.82
TPSA166.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344931) is [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is [N-]=[N+]=NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1.
What is the InChIKey of [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is FXSVWTXOQZNPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O6S3/c16-19-18-8-1-9-27(22,23)12-3-5-13(6-4-12)28(24,25)14-7-2-11(26-14)10-17-15(20)21/h2-7,17H,1,8-10H2,(H,20,21).
What are the key properties of [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 444.52 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).