N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

C18H20Cl2N2O2S — CID 55598828

IUPACN-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(c1ccc(Cl)cc1Cl)N(C)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H20Cl2N2O2S/c1-13(17-8-7-16(19)11-18(17)20)21(2)25(23,24)22-10-9-14-5-3-4-6-15(14)12-22/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyMCUUWZZTYLNIPV-UHFFFAOYSA-N
MW399.34 g/mol
LogP4.29
Rot. Bonds4

About N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide

N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (PubChem CID 55598828) has the molecular formula C18H20Cl2N2O2S and a molecular weight of 399.34 g/mol. Its IUPAC name is N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
PubChem CID55598828
Molecular FormulaC18H20Cl2N2O2S
Molecular Weight399.34 g/mol
Exact Mass398.06
IUPAC NameN-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
SMILESCC(c1ccc(Cl)cc1Cl)N(C)S(=O)(=O)N1CCc2ccccc2C1
InChIInChI=1S/C18H20Cl2N2O2S/c1-13(17-8-7-16(19)11-18(17)20)21(2)25(23,24)22-10-9-14-5-3-4-6-15(14)12-22/h3-8,11,13H,9-10,12H2,1-2H3
InChIKeyMCUUWZZTYLNIPV-UHFFFAOYSA-N
XLogP4.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2,4-dichlorophenyl)ethyl]-N-methylmethanesulfonamide
CID 60745550
N-(2-hydroxypropyl)-N-phenyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 136525184
N-(azetidin-3-yl)-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 66186857
2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 896528
(2R)-2-[1,3-dihydroisoindol-2-ylsulfonyl(methyl)amino]propanoic acid
CID 167837249
6-bromo-N,N-dimethyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 86819533
N-[(2S)-3-methylbutan-2-yl]-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 30747014
N-methyl-N-(pyridin-4-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 53499305
N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 43049567
N-butyl-N-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 61448473
N-methyl-N-pyrrolidin-3-yl-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 63298216
2,4-dichloro-N-[5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 100734825

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The IUPAC name of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide (CID 55598828) is N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide.
What is the SMILES notation for N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The canonical SMILES for N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is CC(c1ccc(Cl)cc1Cl)N(C)S(=O)(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
The InChIKey is MCUUWZZTYLNIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2S/c1-13(17-8-7-16(19)11-18(17)20)21(2)25(23,24)22-10-9-14-5-3-4-6-15(14)12-22/h3-8,11,13H,9-10,12H2,1-2H3.
What are the key properties of N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide?
N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide has a molecular weight of 399.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,4-dichlorophenyl)ethyl]-N-methyl-3,4-dihydro-1H-isoquinoline-2-sulfonamide is sourced from PubChem (CID 55598828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).