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

C15H16N4O4S3 — CID 130344807

IUPAC[5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILES[N-]=[N+]=NCCCSc1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C15H16N4O4S3/c16-19-18-8-1-9-24-11-2-5-13(6-3-11)26(22,23)14-7-4-12(25-14)10-17-15(20)21/h2-7,17H,1,8-10H2,(H,20,21)
InChIKeyXAVPVAWSYPDJGL-UHFFFAOYSA-N
MW412.52 g/mol
LogP4.14
Rot. Bonds9

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

[5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (PubChem CID 130344807) has the molecular formula C15H16N4O4S3 and a molecular weight of 412.52 g/mol. Its IUPAC name is [5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.

Molecular Properties

Compound Name[5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
PubChem CID130344807
Molecular FormulaC15H16N4O4S3
Molecular Weight412.52 g/mol
Exact Mass412.03
IUPAC Name[5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
SMILES[N-]=[N+]=NCCCSc1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1
InChIInChI=1S/C15H16N4O4S3/c16-19-18-8-1-9-24-11-2-5-13(6-3-11)26(22,23)14-7-4-12(25-14)10-17-15(20)21/h2-7,17H,1,8-10H2,(H,20,21)
InChIKeyXAVPVAWSYPDJGL-UHFFFAOYSA-N
XLogP4.14
TPSA132.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
[5-[4-(3-Azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130344801
US10807974, Example 40
CID 130344802
US10807974, Example 31
CID 130358176
[5-[4-(3-Pyrrolidin-1-ylpropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344779
[5-[4-(2-Aminoethylsulfonyl)phenyl]sulfanylthiophen-2-yl]methylcarbamic acid
CID 130344800
[5-[4-[2-(Methanesulfonamido)ethylsulfonyl]phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344804
N-[[5-[4-[3-(iminoazaniumylideneamino)propylsulfanyl]phenyl]sulfonylthiophen-2-yl]methyl]carbamate
CID 130344811
[5-[4-(3-Hydroxypropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344827
[5-[4-(3-Aminopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344871
[5-(4-Ethenylsulfonylphenyl)sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344904
[5-[4-(3-Azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid
CID 130344931

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The IUPAC name of [5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid (CID 130344807) is [5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid.
What is the SMILES notation for [5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The canonical SMILES for [5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is [N-]=[N+]=NCCCSc1ccc(S(=O)(=O)c2ccc(CNC(=O)O)s2)cc1.
What is the InChIKey of [5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
The InChIKey is XAVPVAWSYPDJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S3/c16-19-18-8-1-9-24-11-2-5-13(6-3-11)26(22,23)14-7-4-12(25-14)10-17-15(20)21/h2-7,17H,1,8-10H2,(H,20,21).
What are the key properties of [5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid?
[5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid has a molecular weight of 412.52 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(3-azidopropylsulfanyl)phenyl]sulfonylthiophen-2-yl]methylcarbamic acid is sourced from PubChem (CID 130344807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).