(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide

C13H14N2O4S — CID 95304570

IUPAC(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
SMILESCO[C@@H](C)C(=O)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H14N2O4S/c1-9(19-2)13(16)15-20(17,18)12-5-3-4-10-8-14-7-6-11(10)12/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyKYCXHHNRRWUEIQ-VIFPVBQESA-N
MW294.33 g/mol
LogP1.07
Rot. Bonds4

About (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide

(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide (PubChem CID 95304570) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
PubChem CID95304570
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
SMILESCO[C@@H](C)C(=O)NS(=O)(=O)c1cccc2cnccc12
InChIInChI=1S/C13H14N2O4S/c1-9(19-2)13(16)15-20(17,18)12-5-3-4-10-8-14-7-6-11(10)12/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1
InChIKeyKYCXHHNRRWUEIQ-VIFPVBQESA-N
XLogP1.07
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide
CID 102556814
(2R)-2-(isoquinolin-5-ylsulfonylamino)propanoic acid
CID 54991574
(2R)-2-(isoquinolin-5-ylsulfonylamino)-3-methylbutanoic acid
CID 79009316
N-[(2R)-3,3-dimethylbutan-2-yl]isoquinoline-5-sulfonamide
CID 25040448
2-(isoquinolin-5-ylsulfonylamino)-2-methylpropanoic acid
CID 61263233
N-(3-hydroxybutyl)isoquinoline-5-sulfonamide
CID 64910604
N-(4-hydroxy-2,2-dimethylpentyl)isoquinoline-5-sulfonamide
CID 84599044
N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-5-sulfonamide
CID 115363092
N-isoquinolin-5-ylsulfonyl-1,3-thiazole-4-carboxamide
CID 98671337
(2R)-2-(isoquinolin-5-ylsulfonylamino)pentanoic acid
CID 104935427
3-(isoquinolin-5-ylsulfonylamino)-2-methylpropanethioamide
CID 62667668
[2-(isoquinolin-5-ylsulfonylamino)-3,3-dimethylbutyl] carbamate
CID 175382534

Frequently Asked Questions

What is the IUPAC name of (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide?
The IUPAC name of (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide (CID 95304570) is (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide.
What is the SMILES notation for (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide?
The canonical SMILES for (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide is CO[C@@H](C)C(=O)NS(=O)(=O)c1cccc2cnccc12.
What is the InChIKey of (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide?
The InChIKey is KYCXHHNRRWUEIQ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H14N2O4S/c1-9(19-2)13(16)15-20(17,18)12-5-3-4-10-8-14-7-6-11(10)12/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1.
What are the key properties of (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide?
(2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide has a molecular weight of 294.33 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-isoquinolin-5-ylsulfonyl-2-methoxypropanamide is sourced from PubChem (CID 95304570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).