N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide

C20H22Cl2N2O3S — CID 132672286

IUPACN-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide
SMILESCCC(C(=O)N1CCc2ccccc2C1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C20H22Cl2N2O3S/c1-3-18(20(25)23-11-10-14-6-4-5-7-15(14)13-23)24(28(2,26)27)19-12-16(21)8-9-17(19)22/h4-9,12,18H,3,10-11,13H2,1-2H3
InChIKeyLZCBYWARPNSPPE-UHFFFAOYSA-N
MW441.38 g/mol
LogP4.12
Rot. Bonds5

About N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide

N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide (PubChem CID 132672286) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide
PubChem CID132672286
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC NameN-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide
SMILESCCC(C(=O)N1CCc2ccccc2C1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O
InChIInChI=1S/C20H22Cl2N2O3S/c1-3-18(20(25)23-11-10-14-6-4-5-7-15(14)13-23)24(28(2,26)27)19-12-16(21)8-9-17(19)22/h4-9,12,18H,3,10-11,13H2,1-2H3
InChIKeyLZCBYWARPNSPPE-UHFFFAOYSA-N
XLogP4.12
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 8991549
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide
CID 133204258
2-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]butanamide
CID 132668645
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(3-phenylpropyl)butanamide
CID 132672790
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 95196405
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
N-(2-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]methanesulfonamide
CID 95194787
2-(2,5-dichloro-N-methylsulfonylanilino)-N-(4-propan-2-ylphenyl)butanamide
CID 132672791
methyl 1-[2-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl]piperidine-4-carboxylate
CID 132669123
N-(5-chloro-2-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 1138015
N-(3-chloro-4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)methanesulfonamide
CID 50947033

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide?
The IUPAC name of N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide (CID 132672286) is N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide?
The canonical SMILES for N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide is CCC(C(=O)N1CCc2ccccc2C1)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O.
What is the InChIKey of N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide?
The InChIKey is LZCBYWARPNSPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-3-18(20(25)23-11-10-14-6-4-5-7-15(14)13-23)24(28(2,26)27)19-12-16(21)8-9-17(19)22/h4-9,12,18H,3,10-11,13H2,1-2H3.
What are the key properties of N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide?
N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide has a molecular weight of 441.38 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide is sourced from PubChem (CID 132672286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).