N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C15H24N2O3S — CID 106169962

IUPACN-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCCC(C)(CCO)NS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H24N2O3S/c1-3-15(2,9-11-18)16-21(19,20)17-10-8-13-6-4-5-7-14(13)12-17/h4-7,16,18H,3,8-12H2,1-2H3
InChIKeySARSNXNFTDISEM-UHFFFAOYSA-N
MW312.43 g/mol
LogP1.43
Rot. Bonds6

About N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 106169962) has the molecular formula C15H24N2O3S and a molecular weight of 312.43 g/mol. Its IUPAC name is N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID106169962
Molecular FormulaC15H24N2O3S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC NameN-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCCC(C)(CCO)NS(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H24N2O3S/c1-3-15(2,9-11-18)16-21(19,20)17-10-8-13-6-4-5-7-14(13)12-17/h4-7,16,18H,3,8-12H2,1-2H3
InChIKeySARSNXNFTDISEM-UHFFFAOYSA-N
XLogP1.43
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 66169504
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2,2-dimethylpropanoic acid
CID 115427470
1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-3-propylurea
CID 134112214
N-[(2R)-1-aminopropan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 104873267
N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 10891526
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014
N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 61448473
3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-2-methylpropanoic acid
CID 62675363
2-(4-ethoxy-2,3-dimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline
CID 4914550
2-(3,4-dihydro-1H-isoquinolin-2-ylsulfonylamino)-3-methoxypropanoic acid
CID 81086162
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 106169962) is N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CCC(C)(CCO)NS(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is SARSNXNFTDISEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-3-15(2,9-11-18)16-21(19,20)17-10-8-13-6-4-5-7-14(13)12-17/h4-7,16,18H,3,8-12H2,1-2H3.
What are the key properties of N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 312.43 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxy-3-methylpentan-3-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 106169962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).