6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide

C23H26ClN3O4S — CID 13370617

IUPAC6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide
SMILESC=CCOc1ccc(CN2CCC(N3Cc4cc(Cl)c(S(N)(=O)=O)cc4C3=O)CC2)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-2-11-31-19-5-3-16(4-6-19)14-26-9-7-18(8-10-26)27-15-17-12-21(24)22(32(25,29)30)13-20(17)23(27)28/h2-6,12-13,18H,1,7-11,14-15H2,(H2,25,29,30)
InChIKeyDVGAJIJIXAQHEU-UHFFFAOYSA-N
MW476.00 g/mol
LogP3.17
Rot. Bonds7

About 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide

6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide (PubChem CID 13370617) has the molecular formula C23H26ClN3O4S and a molecular weight of 476.00 g/mol. Its IUPAC name is 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide.

Molecular Properties

Compound Name6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide
PubChem CID13370617
Molecular FormulaC23H26ClN3O4S
Molecular Weight476.00 g/mol
Exact Mass475.13
IUPAC Name6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide
SMILESC=CCOc1ccc(CN2CCC(N3Cc4cc(Cl)c(S(N)(=O)=O)cc4C3=O)CC2)cc1
InChIInChI=1S/C23H26ClN3O4S/c1-2-11-31-19-5-3-16(4-6-19)14-26-9-7-18(8-10-26)27-15-17-12-21(24)22(32(25,29)30)13-20(17)23(27)28/h2-6,12-13,18H,1,7-11,14-15H2,(H2,25,29,30)
InChIKeyDVGAJIJIXAQHEU-UHFFFAOYSA-N
XLogP3.17
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.00
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide?
The IUPAC name of 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide (CID 13370617) is 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide.
What is the SMILES notation for 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide?
The canonical SMILES for 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide is C=CCOc1ccc(CN2CCC(N3Cc4cc(Cl)c(S(N)(=O)=O)cc4C3=O)CC2)cc1.
What is the InChIKey of 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide?
The InChIKey is DVGAJIJIXAQHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O4S/c1-2-11-31-19-5-3-16(4-6-19)14-26-9-7-18(8-10-26)27-15-17-12-21(24)22(32(25,29)30)13-20(17)23(27)28/h2-6,12-13,18H,1,7-11,14-15H2,(H2,25,29,30).
What are the key properties of 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide?
6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide has a molecular weight of 476.00 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-oxo-2-[1-[(4-prop-2-enoxyphenyl)methyl]piperidin-4-yl]-1H-isoindole-5-sulfonamide is sourced from PubChem (CID 13370617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).