N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide

C19H21ClN2O4S — CID 2279840

IUPACN-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H21ClN2O4S/c1-26-18-8-7-16(11-17(18)20)22(27(2,24)25)13-19(23)21-10-9-14-5-3-4-6-15(14)12-21/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyDLMJRKAKFNTCBQ-UHFFFAOYSA-N
MW408.91 g/mol
LogP2.70
Rot. Bonds5

About N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide

N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide (PubChem CID 2279840) has the molecular formula C19H21ClN2O4S and a molecular weight of 408.91 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
PubChem CID2279840
Molecular FormulaC19H21ClN2O4S
Molecular Weight408.91 g/mol
Exact Mass408.09
IUPAC NameN-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide
SMILESCOc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C19H21ClN2O4S/c1-26-18-8-7-16(11-17(18)20)22(27(2,24)25)13-19(23)21-10-9-14-5-3-4-6-15(14)12-21/h3-8,11H,9-10,12-13H2,1-2H3
InChIKeyDLMJRKAKFNTCBQ-UHFFFAOYSA-N
XLogP2.70
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide (CID 2279840) is N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide is COc1ccc(N(CC(=O)N2CCc3ccccc3C2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
The InChIKey is DLMJRKAKFNTCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O4S/c1-26-18-8-7-16(11-17(18)20)22(27(2,24)25)13-19(23)21-10-9-14-5-3-4-6-15(14)12-21/h3-8,11H,9-10,12-13H2,1-2H3.
What are the key properties of N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide?
N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide has a molecular weight of 408.91 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 2279840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).