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

C14H16N4O4S3 — CID 130344802

IUPAC[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIInChI=1S/C14H16N4O4S3/c15-10-11-2-7-14(23-11)25(21,22)13-5-3-12(4-6-13)24(19,20)9-1-8-17-18-16/h2-7H,1,8-10,15H2
InChIKeySXJSNDMALCJGTG-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.51
Rot. Bonds8

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

[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130344802) has the molecular formula C14H16N4O4S3 and a molecular weight of 400.51 g/mol. Its IUPAC name is [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130344802
Molecular FormulaC14H16N4O4S3
Molecular Weight400.51 g/mol
Exact Mass400.03
IUPAC Name[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILES[N-]=[N+]=NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIInChI=1S/C14H16N4O4S3/c15-10-11-2-7-14(23-11)25(21,22)13-5-3-12(4-6-13)24(19,20)9-1-8-17-18-16/h2-7H,1,8-10,15H2
InChIKeySXJSNDMALCJGTG-UHFFFAOYSA-N
XLogP2.51
TPSA143.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
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'}

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Related Compounds

US10807974, Example 15
CID 130344869
US10807974, Example 9
CID 130344870
3-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylpropan-1-ol;hydrochloride
CID 130345033
[5-[4-(2-Pyrrolidin-1-ylethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;dihydrochloride
CID 130345068
US10807974, Example 5
CID 130358172
2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;hydrochloride
CID 141720473
Benzenesulfonamide, N-(2-thienylmethyl)-
CID 2820601
US10807974, Example 86
CID 130344864
US10807974, Example 1
CID 130344943
US10807974, Example 3
CID 130345075
[5-[4-(2-Methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130345082
US10807974, Example 25
CID 130345107

Frequently Asked Questions

What is the IUPAC name of [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (CID 130344802) is [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine is [N-]=[N+]=NCCCS(=O)(=O)c1ccc(S(=O)(=O)c2ccc(CN)s2)cc1.
What is the InChIKey of [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is SXJSNDMALCJGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4S3/c15-10-11-2-7-14(23-11)25(21,22)13-5-3-12(4-6-13)24(19,20)9-1-8-17-18-16/h2-7H,1,8-10,15H2.
What are the key properties of [5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
[5-[4-(3-azidopropylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 400.51 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 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]methanamine is sourced from PubChem (CID 130344802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).