N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide

C25H24N4O3S — CID 155521676

IUPACN-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide
SMILESO=C(CCc1ccc(-c2cccnc2)cc1)NCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C25H24N4O3S/c30-25(11-8-19-6-9-20(10-7-19)21-4-2-13-26-17-21)28-15-16-29-33(31,32)24-5-1-3-22-18-27-14-12-23(22)24/h1-7,9-10,12-14,17-18,29H,8,11,15-16H2,(H,28,30)
InChIKeyGDVCEYJQDDFHPE-UHFFFAOYSA-N
MW460.56 g/mol
LogP3.32
Rot. Bonds9

About N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide

N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide (PubChem CID 155521676) has the molecular formula C25H24N4O3S and a molecular weight of 460.56 g/mol. Its IUPAC name is N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide
PubChem CID155521676
Molecular FormulaC25H24N4O3S
Molecular Weight460.56 g/mol
Exact Mass460.16
IUPAC NameN-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide
SMILESO=C(CCc1ccc(-c2cccnc2)cc1)NCCNS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C25H24N4O3S/c30-25(11-8-19-6-9-20(10-7-19)21-4-2-13-26-17-21)28-15-16-29-33(31,32)24-5-1-3-22-18-27-14-12-23(22)24/h1-7,9-10,12-14,17-18,29H,8,11,15-16H2,(H,28,30)
InChIKeyGDVCEYJQDDFHPE-UHFFFAOYSA-N
XLogP3.32
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-Isoquinolinylsulfonyl)-2-Methylpiperazine
CID 3542
1-(5-Isoquinolinylsulfonyl)piperazine
CID 3545
iso-H 7
CID 1352
5-{[(2S)-2-methylpiperazin-1-yl]sulfonyl}isoquinoline
CID 449240
N-[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-{[(1R)-4-carbamimidamido-1-carbamoylbutyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]carbamoyl}butyl]-6-{[2-(isoquinoline-5-sulfonamido)ethyl]amino}hexanamide
CID 16121514
Cycloheptyl{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}methanone
CID 138105924
Cyclohexyl{4-[(Isoquinolin-5-Yl)sulfonyl]piperazin-1-Yl}methanone
CID 71589139
2-(4-Fluorophenyl)-1-{4-[(isoquinolin-5-yl)sulfonyl]piperazin-1-yl}ethan-1-one
CID 138105930
2-Cyclohexyl-1-[4-(5-isoquinolylsulfonyl)piperazin-1-yl]ethanone
CID 138753214
N-[2-(p-Cinnamylamino)ethyl]-5-isoquinolone Sulfonamide
CID 6295855
(2R)-6-amino-N-[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]-2-[3-[[2-[[2-[2-(isoquinolin-5-ylsulfonylamino)ethylamino]-2-oxoethyl]amino]acetyl]amino]propanoylamino]hexanamide
CID 70687789
N-[(2R)-6-amino-1-[[6-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-6-oxohexyl]amino]-1-oxohexan-2-yl]-8-(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)octanamide
CID 70687791

Frequently Asked Questions

What is the IUPAC name of N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide?
The IUPAC name of N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide (CID 155521676) is N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide.
What is the SMILES notation for N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide?
The canonical SMILES for N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide is O=C(CCc1ccc(-c2cccnc2)cc1)NCCNS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide?
The InChIKey is GDVCEYJQDDFHPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3S/c30-25(11-8-19-6-9-20(10-7-19)21-4-2-13-26-17-21)28-15-16-29-33(31,32)24-5-1-3-22-18-27-14-12-23(22)24/h1-7,9-10,12-14,17-18,29H,8,11,15-16H2,(H,28,30).
What are the key properties of N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide?
N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide has a molecular weight of 460.56 g/mol, XLogP of 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(isoquinolin-5-ylsulfonylamino)ethyl]-3-(4-pyridin-3-ylphenyl)propanamide is sourced from PubChem (CID 155521676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).