benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate

C20H21N3O4S — CID 70089901

IUPACbenzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate
SMILESCC(CNS(=O)(=O)c1cccc2cnccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-15(23-20(24)27-14-16-6-3-2-4-7-16)12-22-28(25,26)19-9-5-8-17-13-21-11-10-18(17)19/h2-11,13,15,22H,12,14H2,1H3,(H,23,24)
InChIKeyLWRBUXYJWWEISI-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.83
Rot. Bonds7

About benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate

benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate (PubChem CID 70089901) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate
PubChem CID70089901
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Namebenzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate
SMILESCC(CNS(=O)(=O)c1cccc2cnccc12)NC(=O)OCc1ccccc1
InChIInChI=1S/C20H21N3O4S/c1-15(23-20(24)27-14-16-6-3-2-4-7-16)12-22-28(25,26)19-9-5-8-17-13-21-11-10-18(17)19/h2-11,13,15,22H,12,14H2,1H3,(H,23,24)
InChIKeyLWRBUXYJWWEISI-UHFFFAOYSA-N
XLogP2.83
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
CID 62667668
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 95304570
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
N-(5-amino-4-methylpentyl)isoquinoline-5-sulfonamide
CID 106154222
benzyl N-[2-[(5-chloroisoquinolin-8-yl)sulfonylamino]ethyl]carbamate
CID 14820602
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(3-aminopropyl)isoquinoline-5-sulfonamide
CID 14326791
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
N-[2-hydroxy-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethyl]isoquinoline-5-sulfonamide;dihydrochloride
CID 67829759
benzyl N-[(1R,2S)-1-hydroxy-1-pyridin-4-ylpropan-2-yl]carbamate
CID 86630532

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate (CID 70089901) is benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate is CC(CNS(=O)(=O)c1cccc2cnccc12)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate?
The InChIKey is LWRBUXYJWWEISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-15(23-20(24)27-14-16-6-3-2-4-7-16)12-22-28(25,26)19-9-5-8-17-13-21-11-10-18(17)19/h2-11,13,15,22H,12,14H2,1H3,(H,23,24).
What are the key properties of benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate?
benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate has a molecular weight of 399.47 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(isoquinolin-5-ylsulfonylamino)propan-2-yl]carbamate is sourced from PubChem (CID 70089901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).