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

C17H15NO4S3 — CID 130345107

IUPAC[5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)s1
InChIInChI=1S/C17H15NO4S3/c18-12-13-6-11-17(23-13)25(21,22)16-9-7-15(8-10-16)24(19,20)14-4-2-1-3-5-14/h1-11H,12,18H2
InChIKeyWIVVLFLIKNOLCR-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.87
Rot. Bonds5

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

[5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (PubChem CID 130345107) has the molecular formula C17H15NO4S3 and a molecular weight of 393.51 g/mol. Its IUPAC name is [5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.

Molecular Properties

Compound Name[5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
PubChem CID130345107
Molecular FormulaC17H15NO4S3
Molecular Weight393.51 g/mol
Exact Mass393.02
IUPAC Name[5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine
SMILESNCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)s1
InChIInChI=1S/C17H15NO4S3/c18-12-13-6-11-17(23-13)25(21,22)16-9-7-15(8-10-16)24(19,20)14-4-2-1-3-5-14/h1-11H,12,18H2
InChIKeyWIVVLFLIKNOLCR-UHFFFAOYSA-N
XLogP2.87
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10807974, Example 15
CID 130344869
US10807974, Example 9
CID 130344870
US10807974, Example 5
CID 130358172
2-[4-[5-(Aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethanol;hydrochloride
CID 141720473
Benzenesulfonamide, N-(2-thienylmethyl)-
CID 2820601
N-[2-(benzenesulfonyl)-2-(thiophen-2-yl)ethyl]-4-fluorobenzene-1-sulfonamide
CID 16032960
N-[2-(Benzenesulfonyl)-2-(thiophen-2-YL)ethyl]benzenesulfonamide
CID 16032970
US10807974, Example 86
CID 130344864
US10807974, Example 3
CID 130345075
[5-[4-(2-Methoxyethylsulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine;hydrochloride
CID 130345082
US10807974, Example 18
CID 130358016
US10807974, Example 10
CID 130358395

Frequently Asked Questions

What is the IUPAC name of [5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The IUPAC name of [5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine (CID 130345107) is [5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine.
What is the SMILES notation for [5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The canonical SMILES for [5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine is NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)c3ccccc3)cc2)s1.
What is the InChIKey of [5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
The InChIKey is WIVVLFLIKNOLCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4S3/c18-12-13-6-11-17(23-13)25(21,22)16-9-7-15(8-10-16)24(19,20)14-4-2-1-3-5-14/h1-11H,12,18H2.
What are the key properties of [5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine?
[5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine has a molecular weight of 393.51 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(benzenesulfonyl)phenyl]sulfonylthiophen-2-yl]methanamine is sourced from PubChem (CID 130345107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).