N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride

C17H20Cl2N2O2S — CID 12606958

IUPACN-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C17H19ClN2O2S.ClH/c18-16-4-1-13(2-5-16)7-10-20-23(21,22)17-6-3-14-8-9-19-12-15(14)11-17;/h1-6,11,19-20H,7-10,12H2;1H
InChIKeyLGBPMXQXOXQNIL-UHFFFAOYSA-N
MW387.33 g/mol
LogP2.93
Rot. Bonds5

About N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride

N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride (PubChem CID 12606958) has the molecular formula C17H20Cl2N2O2S and a molecular weight of 387.33 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
PubChem CID12606958
Molecular FormulaC17H20Cl2N2O2S
Molecular Weight387.33 g/mol
Exact Mass386.06
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride
SMILESCl.O=S(=O)(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CNCC2
InChIInChI=1S/C17H19ClN2O2S.ClH/c18-16-4-1-13(2-5-16)7-10-20-23(21,22)17-6-3-14-8-9-19-12-15(14)11-17;/h1-6,11,19-20H,7-10,12H2;1H
InChIKeyLGBPMXQXOXQNIL-UHFFFAOYSA-N
XLogP2.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.33
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride (CID 12606958) is N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride is Cl.O=S(=O)(NCCc1ccc(Cl)cc1)c1ccc2c(c1)CNCC2.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
The InChIKey is LGBPMXQXOXQNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2S.ClH/c18-16-4-1-13(2-5-16)7-10-20-23(21,22)17-6-3-14-8-9-19-12-15(14)11-17;/h1-6,11,19-20H,7-10,12H2;1H.
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride?
N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride has a molecular weight of 387.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide;hydrochloride is sourced from PubChem (CID 12606958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).