N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide

C17H28N2O3S — CID 126841440

IUPACN-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCN1CCc2c(cccc2S(=O)(=O)NCC(C)(C)CCCO)C1
InChIInChI=1S/C17H28N2O3S/c1-17(2,9-5-11-20)13-18-23(21,22)16-7-4-6-14-12-19(3)10-8-15(14)16/h4,6-7,18,20H,5,8-13H2,1-3H3
InChIKeyRHPGPRGRNVIGAX-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.75
Rot. Bonds7

About N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide

N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide (PubChem CID 126841440) has the molecular formula C17H28N2O3S and a molecular weight of 340.49 g/mol. Its IUPAC name is N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
PubChem CID126841440
Molecular FormulaC17H28N2O3S
Molecular Weight340.49 g/mol
Exact Mass340.18
IUPAC NameN-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide
SMILESCN1CCc2c(cccc2S(=O)(=O)NCC(C)(C)CCCO)C1
InChIInChI=1S/C17H28N2O3S/c1-17(2,9-5-11-20)13-18-23(21,22)16-7-4-6-14-12-19(3)10-8-15(14)16/h4,6-7,18,20H,5,8-13H2,1-3H3
InChIKeyRHPGPRGRNVIGAX-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The IUPAC name of N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide (CID 126841440) is N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The canonical SMILES for N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide is CN1CCc2c(cccc2S(=O)(=O)NCC(C)(C)CCCO)C1.
What is the InChIKey of N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
The InChIKey is RHPGPRGRNVIGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3S/c1-17(2,9-5-11-20)13-18-23(21,22)16-7-4-6-14-12-19(3)10-8-15(14)16/h4,6-7,18,20H,5,8-13H2,1-3H3.
What are the key properties of N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide?
N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide has a molecular weight of 340.49 g/mol, XLogP of 1.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-hydroxy-2,2-dimethylpentyl)-2-methyl-3,4-dihydro-1H-isoquinoline-5-sulfonamide is sourced from PubChem (CID 126841440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).