(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide

C24H29N3O6S — CID 153371587

IUPAC(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)S(=O)(=O)NC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29N3O6S/c25-13-20(34(31,32)26-14-22-24(30)23(29)21(28)15-33-22)11-16-4-5-18-12-19(7-6-17(18)10-16)27-8-2-1-3-9-27/h4-7,10-12,21-24,26,28-30H,1-3,8-9,14-15H2/b20-11+/t21-,22+,23+,24+/m0/s1
InChIKeyGQPDDEIHANPSEX-PDOZFLIRSA-N
MW487.58 g/mol
LogP1.10
Rot. Bonds6

About (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide

(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide (PubChem CID 153371587) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound Name(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
PubChem CID153371587
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
SMILESN#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)S(=O)(=O)NC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C24H29N3O6S/c25-13-20(34(31,32)26-14-22-24(30)23(29)21(28)15-33-22)11-16-4-5-18-12-19(7-6-17(18)10-16)27-8-2-1-3-9-27/h4-7,10-12,21-24,26,28-30H,1-3,8-9,14-15H2/b20-11+/t21-,22+,23+,24+/m0/s1
InChIKeyGQPDDEIHANPSEX-PDOZFLIRSA-N
XLogP1.10
TPSA143.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide with MolForge

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Related Compounds

1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
CID 118949451
(E)-1-cyano-N-(2,3-dihydroxypropyl)-2-(6-piperidin-1-ylnaphthalen-2-yl)ethenesulfonamide
CID 118384268
(E)-1-cyano-2-(6-morpholin-4-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5R)-3,4,6-trihydroxy-5-methyloxan-2-yl]methyl]ethenesulfonamide
CID 122682642
(E)-1-cyano-2-(4-morpholin-4-ylphenyl)-N-[[(2R,3S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]ethenesulfonamide
CID 153371577
2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)-N-[(3,4,6-trihydroxy-4-methyl-5-sulfanyl-1,4-oxazepan-4-ium-7-yl)methyl]prop-2-enamide
CID 123418061
2-cyano-3-[5-(6-piperidin-1-ylnaphthalen-2-yl)furan-2-yl]-N-[(3,4,5-trihydroxyoxan-2-yl)methyl]prop-2-enamide
CID 123984652
(E)-1-cyano-N-(2-ethoxyethyl)-2-[6-(4-methylpiperazin-1-yl)naphthalen-2-yl]ethenesulfonamide
CID 139372590
1-cyano-N-(2,3-dihydroxypropyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 123614616
(E)-1-cyano-N-(2-hydroxybutyl)-2-(4-piperidin-1-ylphenyl)ethenesulfonamide
CID 122682483
(E)-N-[(Z)-2-amino-3-[amino-[(3,4,5-trihydroxyoxan-2-yl)methyl]amino]prop-2-enyl]-2-cyano-3-(6-piperidin-1-ylnaphthalen-2-yl)prop-2-enamide;methyl hypofluorite
CID 144928098
(E)-1-cyano-N-[(3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]-2-[6-(dipropylamino)naphthalen-2-yl]ethenesulfonamide
CID 166874188
(E)-1-cyano-2-[5-[6-(dimethylamino)naphthalen-2-yl]-1-methylpyrrol-2-yl]-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide
CID 145041450

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide?
The IUPAC name of (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide (CID 153371587) is (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide.
What is the SMILES notation for (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide?
The canonical SMILES for (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide is N#C/C(=C\c1ccc2cc(N3CCCCC3)ccc2c1)S(=O)(=O)NC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide?
The InChIKey is GQPDDEIHANPSEX-PDOZFLIRSA-N. The full InChI is InChI=1S/C24H29N3O6S/c25-13-20(34(31,32)26-14-22-24(30)23(29)21(28)15-33-22)11-16-4-5-18-12-19(7-6-17(18)10-16)27-8-2-1-3-9-27/h4-7,10-12,21-24,26,28-30H,1-3,8-9,14-15H2/b20-11+/t21-,22+,23+,24+/m0/s1.
What are the key properties of (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide?
(E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide has a molecular weight of 487.58 g/mol, XLogP of 1.10, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyano-2-(6-piperidin-1-ylnaphthalen-2-yl)-N-[[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 153371587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).