N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide

C27H29N3O3S — CID 70203779

IUPACN-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
SMILESCN(CC1CCN(C/C=C/c2cc3ccccc3o2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C27H29N3O3S/c1-29(34(31,32)27-10-4-7-23-19-28-14-11-25(23)27)20-21-12-16-30(17-13-21)15-5-8-24-18-22-6-2-3-9-26(22)33-24/h2-11,14,18-19,21H,12-13,15-17,20H2,1H3/b8-5+
InChIKeyLMDWVYDJNLDEDH-VMPITWQZSA-N
MW475.61 g/mol
LogP5.03
Rot. Bonds7

About N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide

N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide (PubChem CID 70203779) has the molecular formula C27H29N3O3S and a molecular weight of 475.61 g/mol. Its IUPAC name is N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
PubChem CID70203779
Molecular FormulaC27H29N3O3S
Molecular Weight475.61 g/mol
Exact Mass475.19
IUPAC NameN-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
SMILESCN(CC1CCN(C/C=C/c2cc3ccccc3o2)CC1)S(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C27H29N3O3S/c1-29(34(31,32)27-10-4-7-23-19-28-14-11-25(23)27)20-21-12-16-30(17-13-21)15-5-8-24-18-22-6-2-3-9-26(22)33-24/h2-11,14,18-19,21H,12-13,15-17,20H2,1H3/b8-5+
InChIKeyLMDWVYDJNLDEDH-VMPITWQZSA-N
XLogP5.03
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.61
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide with MolForge

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Related Compounds

N-[[1-[3-(4-fluoro-N-methylanilino)propyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide
CID 19764606
N-(4-fluorophenyl)-N-[3-[4-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]piperidin-1-yl]propyl]acetamide
CID 19764634
N-(2-chloroethyl)-N-methylisoquinoline-5-sulfonamide
CID 63396436
5-[4-(chloromethyl)piperidin-1-yl]sulfonylisoquinoline
CID 63400965
2-(1-isoquinolin-5-ylsulfonylazetidin-3-yl)acetic acid
CID 64616827
N-(3-amino-2,2-dimethylpropyl)-N-methylisoquinoline-5-sulfonamide
CID 79646274
N-methyl-N-piperidin-4-ylisoquinoline-5-sulfonamide
CID 43606886
methyl 2-[isoquinolin-5-ylsulfonyl(methyl)amino]acetate
CID 43624250
1-isoquinolin-5-ylsulfonyl-N-methoxy-N-methylpiperidin-4-amine
CID 154782948
5-(3-propylpiperidin-1-yl)sulfonylisoquinoline
CID 126780577
N-(2-aminoethyl)-N-cyclobutylisoquinoline-5-sulfonamide
CID 102874432
(2R,3R)-3-(cyclopentylmethyl)-N-hydroxy-2-[[isoquinolin-5-ylsulfonyl(methyl)amino]methyl]-4-oxo-4-piperidin-1-ylbutanamide
CID 54323980

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide?
The IUPAC name of N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide (CID 70203779) is N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide.
What is the SMILES notation for N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide?
The canonical SMILES for N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide is CN(CC1CCN(C/C=C/c2cc3ccccc3o2)CC1)S(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide?
The InChIKey is LMDWVYDJNLDEDH-VMPITWQZSA-N. The full InChI is InChI=1S/C27H29N3O3S/c1-29(34(31,32)27-10-4-7-23-19-28-14-11-25(23)27)20-21-12-16-30(17-13-21)15-5-8-24-18-22-6-2-3-9-26(22)33-24/h2-11,14,18-19,21H,12-13,15-17,20H2,1H3/b8-5+.
What are the key properties of N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide?
N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide has a molecular weight of 475.61 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(E)-3-(1-benzofuran-2-yl)prop-2-enyl]piperidin-4-yl]methyl]-N-methylisoquinoline-5-sulfonamide is sourced from PubChem (CID 70203779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).