(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide

C21H25N3O4S — CID 118384206

IUPAC(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
SMILESN#C/C(=C/c1ccc2cc(N3CCCCC3)ccc2c1)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C21H25N3O4S/c22-13-21(29(27,28)23-14-20(26)15-25)11-16-4-5-18-12-19(7-6-17(18)10-16)24-8-2-1-3-9-24/h4-7,10-12,20,23,25-26H,1-3,8-9,14-15H2/b21-11-
InChIKeyAEKHKXRZUFTQSY-NHDPSOOVSA-N
MW415.52 g/mol
LogP1.97
Rot. Bonds7

About (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide

(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide (PubChem CID 118384206) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide.

Molecular Properties

Compound Name(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
PubChem CID118384206
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
SMILESN#C/C(=C/c1ccc2cc(N3CCCCC3)ccc2c1)S(=O)(=O)NCC(O)CO
InChIInChI=1S/C21H25N3O4S/c22-13-21(29(27,28)23-14-20(26)15-25)11-16-4-5-18-12-19(7-6-17(18)10-16)24-8-2-1-3-9-24/h4-7,10-12,20,23,25-26H,1-3,8-9,14-15H2/b21-11-
InChIKeyAEKHKXRZUFTQSY-NHDPSOOVSA-N
XLogP1.97
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide?
The IUPAC name of (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide (CID 118384206) is (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide.
What is the SMILES notation for (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide?
The canonical SMILES for (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide is N#C/C(=C/c1ccc2cc(N3CCCCC3)ccc2c1)S(=O)(=O)NCC(O)CO.
What is the InChIKey of (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide?
The InChIKey is AEKHKXRZUFTQSY-NHDPSOOVSA-N. The full InChI is InChI=1S/C21H25N3O4S/c22-13-21(29(27,28)23-14-20(26)15-25)11-16-4-5-18-12-19(7-6-17(18)10-16)24-8-2-1-3-9-24/h4-7,10-12,20,23,25-26H,1-3,8-9,14-15H2/b21-11-.
What are the key properties of (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide?
(Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide has a molecular weight of 415.52 g/mol, XLogP of 1.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide is sourced from PubChem (CID 118384206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).