4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide

C24H31N3O5S — CID 177208951

IUPAC4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide
SMILESC/C(=C\c1coc(CN2Cc3ccccc3C2)cc1=O)C1CCN(S(=O)(=O)NCCO)CC1
InChIInChI=1S/C24H31N3O5S/c1-18(19-6-9-27(10-7-19)33(30,31)25-8-11-28)12-22-17-32-23(13-24(22)29)16-26-14-20-4-2-3-5-21(20)15-26/h2-5,12-13,17,19,25,28H,6-11,14-16H2,1H3/b18-12+
InChIKeyVFABPVBZEKVNCS-LDADJPATSA-N
MW473.60 g/mol
LogP2.10
Rot. Bonds8

About 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide

4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide (PubChem CID 177208951) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide
PubChem CID177208951
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Name4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide
SMILESC/C(=C\c1coc(CN2Cc3ccccc3C2)cc1=O)C1CCN(S(=O)(=O)NCCO)CC1
InChIInChI=1S/C24H31N3O5S/c1-18(19-6-9-27(10-7-19)33(30,31)25-8-11-28)12-22-17-32-23(13-24(22)29)16-26-14-20-4-2-3-5-21(20)15-26/h2-5,12-13,17,19,25,28H,6-11,14-16H2,1H3/b18-12+
InChIKeyVFABPVBZEKVNCS-LDADJPATSA-N
XLogP2.10
TPSA103.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide?
The IUPAC name of 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide (CID 177208951) is 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide.
What is the SMILES notation for 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide?
The canonical SMILES for 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide is C/C(=C\c1coc(CN2Cc3ccccc3C2)cc1=O)C1CCN(S(=O)(=O)NCCO)CC1.
What is the InChIKey of 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide?
The InChIKey is VFABPVBZEKVNCS-LDADJPATSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-18(19-6-9-27(10-7-19)33(30,31)25-8-11-28)12-22-17-32-23(13-24(22)29)16-26-14-20-4-2-3-5-21(20)15-26/h2-5,12-13,17,19,25,28H,6-11,14-16H2,1H3/b18-12+.
What are the key properties of 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide?
4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide has a molecular weight of 473.60 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1-[6-(1,3-dihydroisoindol-2-ylmethyl)-4-oxopyran-3-yl]prop-1-en-2-yl]-N-(2-hydroxyethyl)piperidine-1-sulfonamide is sourced from PubChem (CID 177208951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).