3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide

C17H22N4O4S2 — CID 55913757

IUPAC3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(N3CCCCC3)nc2)c1
InChIInChI=1S/C17H22N4O4S2/c18-26(22,23)15-5-4-6-16(11-15)27(24,25)20-13-14-7-8-17(19-12-14)21-9-2-1-3-10-21/h4-8,11-12,20H,1-3,9-10,13H2,(H2,18,22,23)
InChIKeyPXYIEFOVBQKPPD-UHFFFAOYSA-N
MW410.52 g/mol
LogP1.20
Rot. Bonds6

About 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide

3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide (PubChem CID 55913757) has the molecular formula C17H22N4O4S2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide
PubChem CID55913757
Molecular FormulaC17H22N4O4S2
Molecular Weight410.52 g/mol
Exact Mass410.11
IUPAC Name3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide
SMILESNS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(N3CCCCC3)nc2)c1
InChIInChI=1S/C17H22N4O4S2/c18-26(22,23)15-5-4-6-16(11-15)27(24,25)20-13-14-7-8-17(19-12-14)21-9-2-1-3-10-21/h4-8,11-12,20H,1-3,9-10,13H2,(H2,18,22,23)
InChIKeyPXYIEFOVBQKPPD-UHFFFAOYSA-N
XLogP1.20
TPSA122.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-difluoro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 35388850
2,3-dichloro-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 35389010
N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]piperidine-1-sulfonamide
CID 35388805
3-N-[[6-(dimethylamino)-3-pyridinyl]methyl]benzene-1,3-disulfonamide
CID 55627731
3-chloro-4-cyano-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]benzenesulfonamide
CID 55703524
N-[4-[(6-pyrrolidin-1-yl-3-pyridinyl)methylsulfamoyl]phenyl]acetamide
CID 35388894
3-[(3-chlorophenyl)sulfonylamino]-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]propanamide
CID 38529778
1-(4-fluorophenyl)-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]methanesulfonamide
CID 55913883
6-pyrrolidin-1-ylpyridine-3-sulfonamide
CID 9115059
3,4-dichloro-N-[[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]methyl]benzenesulfonamide
CID 55735225
2-chloro-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]-5-(trifluoromethyl)benzenesulfonamide
CID 55914778
N-[4-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methylsulfamoyl]phenyl]acetamide
CID 55598687

Frequently Asked Questions

What is the IUPAC name of 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide?
The IUPAC name of 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide (CID 55913757) is 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide is NS(=O)(=O)c1cccc(S(=O)(=O)NCc2ccc(N3CCCCC3)nc2)c1.
What is the InChIKey of 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide?
The InChIKey is PXYIEFOVBQKPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4S2/c18-26(22,23)15-5-4-6-16(11-15)27(24,25)20-13-14-7-8-17(19-12-14)21-9-2-1-3-10-21/h4-8,11-12,20H,1-3,9-10,13H2,(H2,18,22,23).
What are the key properties of 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide?
3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide has a molecular weight of 410.52 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]benzene-1,3-disulfonamide is sourced from PubChem (CID 55913757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).