N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide

C20H23ClN2O4S — CID 8991549

IUPACN-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide
SMILESCOc1ccc(Cl)cc1N([C@@H](C)C(=O)N1CCc2ccccc2C1)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O4S/c1-14(20(24)22-11-10-15-6-4-5-7-16(15)13-22)23(28(3,25)26)18-12-17(21)8-9-19(18)27-2/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m0/s1
InChIKeyONFWGJLYDIUWOG-AWEZNQCLSA-N
MW422.93 g/mol
LogP3.09
Rot. Bonds5

About N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide

N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 8991549) has the molecular formula C20H23ClN2O4S and a molecular weight of 422.93 g/mol. Its IUPAC name is N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide
PubChem CID8991549
Molecular FormulaC20H23ClN2O4S
Molecular Weight422.93 g/mol
Exact Mass422.11
IUPAC NameN-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide
SMILESCOc1ccc(Cl)cc1N([C@@H](C)C(=O)N1CCc2ccccc2C1)S(C)(=O)=O
InChIInChI=1S/C20H23ClN2O4S/c1-14(20(24)22-11-10-15-6-4-5-7-16(15)13-22)23(28(3,25)26)18-12-17(21)8-9-19(18)27-2/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m0/s1
InChIKeyONFWGJLYDIUWOG-AWEZNQCLSA-N
XLogP3.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.93
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dichlorophenyl)-N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]methanesulfonamide
CID 132672286
1-[(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxamide
CID 8991567
N-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-phenylmethanesulfonamide
CID 1163329
N-(5-chloro-2-methoxyphenyl)-N-[(2R)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 98054106
N-(5-chloro-2-methoxyphenyl)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzenesulfonamide
CID 1138015
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-N-(3-fluorophenyl)methanesulfonamide
CID 95196405
N-(2-methoxy-5-methylphenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)methanesulfonamide
CID 50946275
(2S)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-(2-methylphenyl)propanamide
CID 7379124
N-(2-methoxy-5-methylphenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 95119201
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-cyclopropylpropanamide
CID 6464021
N-[1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl]-N-(2-methoxy-5-methylphenyl)methanesulfonamide
CID 132673624
(2R)-2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-ethylpropanamide
CID 124561251

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide?
The IUPAC name of N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide (CID 8991549) is N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide?
The canonical SMILES for N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide is COc1ccc(Cl)cc1N([C@@H](C)C(=O)N1CCc2ccccc2C1)S(C)(=O)=O.
What is the InChIKey of N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide?
The InChIKey is ONFWGJLYDIUWOG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H23ClN2O4S/c1-14(20(24)22-11-10-15-6-4-5-7-16(15)13-22)23(28(3,25)26)18-12-17(21)8-9-19(18)27-2/h4-9,12,14H,10-11,13H2,1-3H3/t14-/m0/s1.
What are the key properties of N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide?
N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 422.93 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methoxyphenyl)-N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 8991549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).