4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide

C16H20N4O3S — CID 167832789

IUPAC4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide
SMILESCCS(=O)(=O)N1CCN(C(=O)Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C16H20N4O3S/c1-2-24(22,23)20-9-7-19(8-10-20)16(21)18-15-4-3-14-12-17-6-5-13(14)11-15/h3-6,11-12H,2,7-10H2,1H3,(H,18,21)
InChIKeyCFDJTJTZTQKNTE-UHFFFAOYSA-N
MW348.43 g/mol
LogP1.73
Rot. Bonds3

About 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide

4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide (PubChem CID 167832789) has the molecular formula C16H20N4O3S and a molecular weight of 348.43 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide
PubChem CID167832789
Molecular FormulaC16H20N4O3S
Molecular Weight348.43 g/mol
Exact Mass348.13
IUPAC Name4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide
SMILESCCS(=O)(=O)N1CCN(C(=O)Nc2ccc3cnccc3c2)CC1
InChIInChI=1S/C16H20N4O3S/c1-2-24(22,23)20-9-7-19(8-10-20)16(21)18-15-4-3-14-12-17-6-5-13(14)11-15/h3-6,11-12H,2,7-10H2,1H3,(H,18,21)
InChIKeyCFDJTJTZTQKNTE-UHFFFAOYSA-N
XLogP1.73
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-acetylphenyl)-4-ethylsulfonylpiperazine-1-carboxamide
CID 51102257
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
N-(4-chlorophenyl)-4-ethylsulfonyl-1,4-diazepane-1-carboxamide
CID 47812768
N-[3,5-dichloro-4-(4-hydroxyphenyl)phenyl]-4-ethylsulfonylpiperazine-1-carboxamide
CID 135363729
N-(3-ethoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 136571741
N-naphthalen-2-yl-4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carboxamide
CID 74224967
3-amino-N-isoquinolin-6-ylpropanamide;ethane
CID 153349000
N-[4-[(S)-methylsulfinyl]phenyl]-4-pyridin-3-ylsulfonylpiperazine-1-carboxamide
CID 95786560
N-[4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]acetamide
CID 59534943
N-naphthalen-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
CID 3339911
ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate
CID 58603917
N-(3-methoxyphenyl)-4-sulfamoylpiperazine-1-carboxamide
CID 61321561

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide?
The IUPAC name of 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide (CID 167832789) is 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide is CCS(=O)(=O)N1CCN(C(=O)Nc2ccc3cnccc3c2)CC1.
What is the InChIKey of 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide?
The InChIKey is CFDJTJTZTQKNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3S/c1-2-24(22,23)20-9-7-19(8-10-20)16(21)18-15-4-3-14-12-17-6-5-13(14)11-15/h3-6,11-12H,2,7-10H2,1H3,(H,18,21).
What are the key properties of 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide?
4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide has a molecular weight of 348.43 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-N-isoquinolin-6-ylpiperazine-1-carboxamide is sourced from PubChem (CID 167832789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).