1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea

C21H27N3O3S — CID 86899650

IUPAC1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2)c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-4-21(2,17-10-6-5-7-11-17)23-20(25)22-19-12-8-9-16-15-24(28(3,26)27)14-13-18(16)19/h5-12H,4,13-15H2,1-3H3,(H2,22,23,25)
InChIKeyIHPIQMQUTVAHAE-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.45
Rot. Bonds5

About 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea

1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea (PubChem CID 86899650) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea.

Molecular Properties

Compound Name1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
PubChem CID86899650
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
SMILESCCC(C)(NC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2)c1ccccc1
InChIInChI=1S/C21H27N3O3S/c1-4-21(2,17-10-6-5-7-11-17)23-20(25)22-19-12-8-9-16-15-24(28(3,26)27)14-13-18(16)19/h5-12H,4,13-15H2,1-3H3,(H2,22,23,25)
InChIKeyIHPIQMQUTVAHAE-UHFFFAOYSA-N
XLogP3.45
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[cyclopentyl(phenyl)methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880487
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880469
1-[2-(2-hydroxy-2-methylpropyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 111111655
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 86883506
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 86880491
1-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880483
1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86900791
4-(2-methoxyphenyl)-3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)butanamide
CID 86897613
1-[1-(5-chlorothiophen-2-yl)ethyl]-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)urea
CID 86880478
1-(2-fluorophenyl)-3-[2-(3-methyl-3-phenylbutanoyl)-3,4-dihydro-1H-isoquinolin-5-yl]urea
CID 86936317
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 86878479

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea?
The IUPAC name of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea (CID 86899650) is 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea.
What is the SMILES notation for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea?
The canonical SMILES for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea is CCC(C)(NC(=O)Nc1cccc2c1CCN(S(C)(=O)=O)C2)c1ccccc1.
What is the InChIKey of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea?
The InChIKey is IHPIQMQUTVAHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-4-21(2,17-10-6-5-7-11-17)23-20(25)22-19-12-8-9-16-15-24(28(3,26)27)14-13-18(16)19/h5-12H,4,13-15H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea?
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea has a molecular weight of 401.53 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea is sourced from PubChem (CID 86899650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).