(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

C20H24ClN3O3S — CID 9248339

IUPAC(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24ClN3O3S/c1-14(24-11-10-15-6-4-5-7-16(15)13-24)20(25)22-17-8-9-18(21)19(12-17)28(26,27)23(2)3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyWWMOMPBMIGPJFD-CQSZACIVSA-N
MW421.95 g/mol
LogP2.98
Rot. Bonds5

About (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide

(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (PubChem CID 9248339) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
PubChem CID9248339
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
SMILESC[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCc2ccccc2C1
InChIInChI=1S/C20H24ClN3O3S/c1-14(24-11-10-15-6-4-5-7-16(15)13-24)20(25)22-17-8-9-18(21)19(12-17)28(26,27)23(2)3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyWWMOMPBMIGPJFD-CQSZACIVSA-N
XLogP2.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)propanamide
CID 55845623
(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)propanamide
CID 93235525
(2R)-2-(azocan-1-yl)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]propanamide
CID 9460403
(2R)-N-(3-chloro-4-cyanophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248461
(2R)-N-(2,3-dihydro-1H-inden-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9248457
N-(4-bromophenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4818280
5-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propanoylamino]-2-hydroxybenzoic acid
CID 136557404
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethoxyphenyl)propanamide
CID 17449931
(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 9248397
4-chloro-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-(dimethylsulfamoyl)benzamide
CID 55610871
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propanamide
CID 55499698
(2S)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-methylpiperazine-1,4-diium-1-yl)propanamide
CID 9250051

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The IUPAC name of (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide (CID 9248339) is (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide.
What is the SMILES notation for (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The canonical SMILES for (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is C[C@H](C(=O)Nc1ccc(Cl)c(S(=O)(=O)N(C)C)c1)N1CCc2ccccc2C1.
What is the InChIKey of (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
The InChIKey is WWMOMPBMIGPJFD-CQSZACIVSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-14(24-11-10-15-6-4-5-7-16(15)13-24)20(25)22-17-8-9-18(21)19(12-17)28(26,27)23(2)3/h4-9,12,14H,10-11,13H2,1-3H3,(H,22,25)/t14-/m1/s1.
What are the key properties of (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide?
(2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide has a molecular weight of 421.95 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide is sourced from PubChem (CID 9248339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).