N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride

C23H33ClN2O3S — CID 18520049

IUPACN-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride
SMILESCCCCCS(=O)(=O)Nc1ccc(Oc2cccc3c2CCN(C(C)C)C3)cc1.Cl
InChIInChI=1S/C23H32N2O3S.ClH/c1-4-5-6-16-29(26,27)24-20-10-12-21(13-11-20)28-23-9-7-8-19-17-25(18(2)3)15-14-22(19)23;/h7-13,18,24H,4-6,14-17H2,1-3H3;1H
InChIKeyRTFHYOPJPWEDIQ-UHFFFAOYSA-N
MW453.05 g/mol
LogP5.60
Rot. Bonds9

About N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride

N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride (PubChem CID 18520049) has the molecular formula C23H33ClN2O3S and a molecular weight of 453.05 g/mol. Its IUPAC name is N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride
PubChem CID18520049
Molecular FormulaC23H33ClN2O3S
Molecular Weight453.05 g/mol
Exact Mass452.19
IUPAC NameN-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride
SMILESCCCCCS(=O)(=O)Nc1ccc(Oc2cccc3c2CCN(C(C)C)C3)cc1.Cl
InChIInChI=1S/C23H32N2O3S.ClH/c1-4-5-6-16-29(26,27)24-20-10-12-21(13-11-20)28-23-9-7-8-19-17-25(18(2)3)15-14-22(19)23;/h7-13,18,24H,4-6,14-17H2,1-3H3;1H
InChIKeyRTFHYOPJPWEDIQ-UHFFFAOYSA-N
XLogP5.60
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.05
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride?
The IUPAC name of N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride (CID 18520049) is N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride?
The canonical SMILES for N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride is CCCCCS(=O)(=O)Nc1ccc(Oc2cccc3c2CCN(C(C)C)C3)cc1.Cl.
What is the InChIKey of N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride?
The InChIKey is RTFHYOPJPWEDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O3S.ClH/c1-4-5-6-16-29(26,27)24-20-10-12-21(13-11-20)28-23-9-7-8-19-17-25(18(2)3)15-14-22(19)23;/h7-13,18,24H,4-6,14-17H2,1-3H3;1H.
What are the key properties of N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride?
N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride has a molecular weight of 453.05 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]phenyl]pentane-1-sulfonamide;hydrochloride is sourced from PubChem (CID 18520049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).