N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide

C27H29N3O4S — CID 10278155

IUPACN-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc2c(=O)n(CCNS(=O)(=O)c3ccccc3)c(CN(C)C)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H29N3O4S/c1-29(2)19-25-26(20-10-6-4-7-11-20)24-18-21(34-3)14-15-23(24)27(31)30(25)17-16-28-35(32,33)22-12-8-5-9-13-22/h4-15,18,28H,16-17,19H2,1-3H3
InChIKeyKZXHQKFTMAMWKV-UHFFFAOYSA-N
MW491.61 g/mol
LogP3.72
Rot. Bonds9

About N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide

N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide (PubChem CID 10278155) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide
PubChem CID10278155
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC NameN-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide
SMILESCOc1ccc2c(=O)n(CCNS(=O)(=O)c3ccccc3)c(CN(C)C)c(-c3ccccc3)c2c1
InChIInChI=1S/C27H29N3O4S/c1-29(2)19-25-26(20-10-6-4-7-11-20)24-18-21(34-3)14-15-23(24)27(31)30(25)17-16-28-35(32,33)22-12-8-5-9-13-22/h4-15,18,28H,16-17,19H2,1-3H3
InChIKeyKZXHQKFTMAMWKV-UHFFFAOYSA-N
XLogP3.72
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide?
The IUPAC name of N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide (CID 10278155) is N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide?
The canonical SMILES for N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide is COc1ccc2c(=O)n(CCNS(=O)(=O)c3ccccc3)c(CN(C)C)c(-c3ccccc3)c2c1.
What is the InChIKey of N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide?
The InChIKey is KZXHQKFTMAMWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-29(2)19-25-26(20-10-6-4-7-11-20)24-18-21(34-3)14-15-23(24)27(31)30(25)17-16-28-35(32,33)22-12-8-5-9-13-22/h4-15,18,28H,16-17,19H2,1-3H3.
What are the key properties of N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide?
N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide has a molecular weight of 491.61 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(dimethylamino)methyl]-6-methoxy-1-oxo-4-phenylisoquinolin-2-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 10278155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).