4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide

C21H23N5O4S2 — CID 25177318

IUPAC4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn(C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C21H23N5O4S2/c22-32(29,30)20-8-6-18(7-9-20)21-16-26(24-23-21)19-10-13-25(14-11-19)31(27,28)15-12-17-4-2-1-3-5-17/h1-9,12,15-16,19H,10-11,13-14H2,(H2,22,29,30)/b15-12+
InChIKeyMINGUXNCBCMRIY-NTCAYCPXSA-N
MW473.58 g/mol
LogP2.23
Rot. Bonds6

About 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide

4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide (PubChem CID 25177318) has the molecular formula C21H23N5O4S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide
PubChem CID25177318
Molecular FormulaC21H23N5O4S2
Molecular Weight473.58 g/mol
Exact Mass473.12
IUPAC Name4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cn(C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nn2)cc1
InChIInChI=1S/C21H23N5O4S2/c22-32(29,30)20-8-6-18(7-9-20)21-16-26(24-23-21)19-10-13-25(14-11-19)31(27,28)15-12-17-4-2-1-3-5-17/h1-9,12,15-16,19H,10-11,13-14H2,(H2,22,29,30)/b15-12+
InChIKeyMINGUXNCBCMRIY-NTCAYCPXSA-N
XLogP2.23
TPSA128.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide?
The IUPAC name of 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide (CID 25177318) is 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cn(C3CCN(S(=O)(=O)/C=C/c4ccccc4)CC3)nn2)cc1.
What is the InChIKey of 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide?
The InChIKey is MINGUXNCBCMRIY-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H23N5O4S2/c22-32(29,30)20-8-6-18(7-9-20)21-16-26(24-23-21)19-10-13-25(14-11-19)31(27,28)15-12-17-4-2-1-3-5-17/h1-9,12,15-16,19H,10-11,13-14H2,(H2,22,29,30)/b15-12+.
What are the key properties of 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide?
4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide has a molecular weight of 473.58 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]triazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 25177318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).