N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide

C13H18N2O3S — CID 90259153

IUPACN-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C13H18N2O3S/c1-3-9(2)15-19(17,18)11-5-4-10-6-7-14-13(16)12(10)8-11/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,14,16)/t9-/m1/s1
InChIKeyWWIIECNKMHEGPC-SECBINFHSA-N
MW282.37 g/mol
LogP1.05
Rot. Bonds4

About N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide

N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (PubChem CID 90259153) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
PubChem CID90259153
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC NameN-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
SMILESCC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2
InChIInChI=1S/C13H18N2O3S/c1-3-9(2)15-19(17,18)11-5-4-10-6-7-14-13(16)12(10)8-11/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,14,16)/t9-/m1/s1
InChIKeyWWIIECNKMHEGPC-SECBINFHSA-N
XLogP1.05
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide with MolForge

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Launch Full Analysis

Related Compounds

N-(1-aminohexan-2-yl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 119993263
N-(2-amino-2-ethylbutyl)-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119990045
7-N-[(2S)-butan-2-yl]-2-N-[(2R)-butan-2-yl]-9H-fluorene-2,7-disulfonamide
CID 979641
2-N,7-N-di(butan-2-yl)-9H-fluorene-2,7-disulfonamide
CID 3130331
N-[2-amino-1-(2-fluorophenyl)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 167821291
N-[1-(aminomethyl)cyclopentyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide
CID 119980954
N-[2-(cycloheptylamino)ethyl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide;hydrochloride
CID 119987279
7-[4-(1-aminoethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one;hydrochloride
CID 119975001
7-pyrrolidin-1-ylsulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 71875688
N-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 41098440
N-[1-(2-bicyclo[2.2.2]octanyl)ethyl]-1-oxo-2,3,4,5-tetrahydro-2-benzazepine-8-sulfonamide
CID 166926279
7-[4-(ethylaminomethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-2H-isoquinolin-1-one
CID 119990641

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The IUPAC name of N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide (CID 90259153) is N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is CC[C@@H](C)NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2.
What is the InChIKey of N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
The InChIKey is WWIIECNKMHEGPC-SECBINFHSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-3-9(2)15-19(17,18)11-5-4-10-6-7-14-13(16)12(10)8-11/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,14,16)/t9-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide?
N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide has a molecular weight of 282.37 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-1-oxo-3,4-dihydro-2H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 90259153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).