4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

C17H18ClN3O4S3 — CID 45261834

IUPAC4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1
InChIInChI=1S/C17H17N3O4S3.ClH/c18-27(23,24)17-9-16(12-25-17)26(21,22)15-6-4-13(5-7-15)10-19-11-14-3-1-2-8-20-14;/h1-9,12,19H,10-11H2,(H2,18,23,24);1H
InChIKeyNBFFETKPBOWDLG-UHFFFAOYSA-N
MW460.00 g/mol
LogP2.33
Rot. Bonds7

About 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride

4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (PubChem CID 45261834) has the molecular formula C17H18ClN3O4S3 and a molecular weight of 460.00 g/mol. Its IUPAC name is 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
PubChem CID45261834
Molecular FormulaC17H18ClN3O4S3
Molecular Weight460.00 g/mol
Exact Mass459.01
IUPAC Name4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride
SMILESCl.NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1
InChIInChI=1S/C17H17N3O4S3.ClH/c18-27(23,24)17-9-16(12-25-17)26(21,22)15-6-4-13(5-7-15)10-19-11-14-3-1-2-8-20-14;/h1-9,12,19H,10-11H2,(H2,18,23,24);1H
InChIKeyNBFFETKPBOWDLG-UHFFFAOYSA-N
XLogP2.33
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.00
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride (CID 45261834) is 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is Cl.NS(=O)(=O)c1cc(S(=O)(=O)c2ccc(CNCc3ccccn3)cc2)cs1.
What is the InChIKey of 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
The InChIKey is NBFFETKPBOWDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S3.ClH/c18-27(23,24)17-9-16(12-25-17)26(21,22)15-6-4-13(5-7-15)10-19-11-14-3-1-2-8-20-14;/h1-9,12,19H,10-11H2,(H2,18,23,24);1H.
What are the key properties of 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride?
4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride has a molecular weight of 460.00 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]sulfonylthiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 45261834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).