1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea

C15H23N3O3S — CID 110664308

IUPAC1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
SMILESCC(C)(C)NC(=O)Nc1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)17-14(19)16-13-6-5-11-7-8-18(22(4,20)21)10-12(11)9-13/h5-6,9H,7-8,10H2,1-4H3,(H2,16,17,19)
InChIKeyWDDZDVVNVVXBOJ-UHFFFAOYSA-N
MW325.43 g/mol
LogP1.92
Rot. Bonds2

About 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea

1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea (PubChem CID 110664308) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea.

Molecular Properties

Compound Name1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
PubChem CID110664308
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Name1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea
SMILESCC(C)(C)NC(=O)Nc1ccc2c(c1)CN(S(C)(=O)=O)CC2
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)17-14(19)16-13-6-5-11-7-8-18(22(4,20)21)10-12(11)9-13/h5-6,9H,7-8,10H2,1-4H3,(H2,16,17,19)
InChIKeyWDDZDVVNVVXBOJ-UHFFFAOYSA-N
XLogP1.92
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)pentanamide
CID 16929978
3-methyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930082
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)furan-2-carboxamide
CID 16930034
3-bromo-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930045
3-chloro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 16930051
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-nitrobenzamide
CID 16929983
3-(4-methoxyphenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)propanamide
CID 16929997
2-(3-fluorophenoxy)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)acetamide
CID 16930094
2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 28707249
ethyl N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamate
CID 16930887
6-tert-butyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 58093793
(2-tert-butyl-3,4-dihydro-1H-isoquinolin-7-yl)carbamic acid
CID 121375550

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The IUPAC name of 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea (CID 110664308) is 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea.
What is the SMILES notation for 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The canonical SMILES for 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea is CC(C)(C)NC(=O)Nc1ccc2c(c1)CN(S(C)(=O)=O)CC2.
What is the InChIKey of 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
The InChIKey is WDDZDVVNVVXBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)17-14(19)16-13-6-5-11-7-8-18(22(4,20)21)10-12(11)9-13/h5-6,9H,7-8,10H2,1-4H3,(H2,16,17,19).
What are the key properties of 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea?
1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea has a molecular weight of 325.43 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-7-yl)urea is sourced from PubChem (CID 110664308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).