N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine

C22H24N2O4S — CID 171501012

IUPACN-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine
SMILESCCOc1cc2ccnc(Nc3ccc(S(=O)(=O)C4CC4)cc3)c2cc1OCC
InChIInChI=1S/C22H24N2O4S/c1-3-27-20-13-15-11-12-23-22(19(15)14-21(20)28-4-2)24-16-5-7-17(8-6-16)29(25,26)18-9-10-18/h5-8,11-14,18H,3-4,9-10H2,1-2H3,(H,23,24)
InChIKeyAHZQAXXUHARHKL-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.71
Rot. Bonds8

About N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine

N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine (PubChem CID 171501012) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine.

Molecular Properties

Compound NameN-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine
PubChem CID171501012
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC NameN-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine
SMILESCCOc1cc2ccnc(Nc3ccc(S(=O)(=O)C4CC4)cc3)c2cc1OCC
InChIInChI=1S/C22H24N2O4S/c1-3-27-20-13-15-11-12-23-22(19(15)14-21(20)28-4-2)24-16-5-7-17(8-6-16)29(25,26)18-9-10-18/h5-8,11-14,18H,3-4,9-10H2,1-2H3,(H,23,24)
InChIKeyAHZQAXXUHARHKL-UHFFFAOYSA-N
XLogP4.71
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine?
The IUPAC name of N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine (CID 171501012) is N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine.
What is the SMILES notation for N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine?
The canonical SMILES for N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine is CCOc1cc2ccnc(Nc3ccc(S(=O)(=O)C4CC4)cc3)c2cc1OCC.
What is the InChIKey of N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine?
The InChIKey is AHZQAXXUHARHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-3-27-20-13-15-11-12-23-22(19(15)14-21(20)28-4-2)24-16-5-7-17(8-6-16)29(25,26)18-9-10-18/h5-8,11-14,18H,3-4,9-10H2,1-2H3,(H,23,24).
What are the key properties of N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine?
N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine has a molecular weight of 412.51 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyclopropylsulfonylphenyl)-6,7-diethoxyisoquinolin-1-amine is sourced from PubChem (CID 171501012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).