N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine

C22H29N3O3S — CID 71455432

IUPACN-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H29N3O3S/c1-24-12-10-19(11-13-24)23-21-15-20(7-8-22(21)28-2)29(26,27)25-14-9-17-5-3-4-6-18(17)16-25/h3-8,15,19,23H,9-14,16H2,1-2H3
InChIKeyYGLYYISCEKDTTB-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.95
Rot. Bonds5

About N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine

N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine (PubChem CID 71455432) has the molecular formula C22H29N3O3S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound NameN-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
PubChem CID71455432
Molecular FormulaC22H29N3O3S
Molecular Weight415.56 g/mol
Exact Mass415.19
IUPAC NameN-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine
SMILESCOc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC1CCN(C)CC1
InChIInChI=1S/C22H29N3O3S/c1-24-12-10-19(11-13-24)23-21-15-20(7-8-22(21)28-2)29(26,27)25-14-9-17-5-3-4-6-18(17)16-25/h3-8,15,19,23H,9-14,16H2,1-2H3
InChIKeyYGLYYISCEKDTTB-UHFFFAOYSA-N
XLogP2.95
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The IUPAC name of N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine (CID 71455432) is N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The canonical SMILES for N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine is COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1NC1CCN(C)CC1.
What is the InChIKey of N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine?
The InChIKey is YGLYYISCEKDTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3S/c1-24-12-10-19(11-13-24)23-21-15-20(7-8-22(21)28-2)29(26,27)25-14-9-17-5-3-4-6-18(17)16-25/h3-8,15,19,23H,9-14,16H2,1-2H3.
What are the key properties of N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine?
N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine has a molecular weight of 415.56 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-2-methoxyphenyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 71455432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).