1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea

C27H30FN3O3S — CID 167264008

IUPAC1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C(C)(F)CN(C)C3)cc1)c1ccccc1
InChIInChI=1S/C27H30FN3O3S/c1-19(21-7-5-4-6-8-21)29-26(32)30-23-11-13-24(14-12-23)35(33,34)17-20-9-10-22-16-31(3)18-27(2,28)25(22)15-20/h4-15,19H,16-18H2,1-3H3,(H2,29,30,32)
InChIKeyCNUSFXBSRKPYEO-UHFFFAOYSA-N
MW495.62 g/mol
LogP5.17
Rot. Bonds6

About 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea

1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea (PubChem CID 167264008) has the molecular formula C27H30FN3O3S and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
PubChem CID167264008
Molecular FormulaC27H30FN3O3S
Molecular Weight495.62 g/mol
Exact Mass495.20
IUPAC Name1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C(C)(F)CN(C)C3)cc1)c1ccccc1
InChIInChI=1S/C27H30FN3O3S/c1-19(21-7-5-4-6-8-21)29-26(32)30-23-11-13-24(14-12-23)35(33,34)17-20-9-10-22-16-31(3)18-27(2,28)25(22)15-20/h4-15,19H,16-18H2,1-3H3,(H2,29,30,32)
InChIKeyCNUSFXBSRKPYEO-UHFFFAOYSA-N
XLogP5.17
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea with MolForge

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Related Compounds

1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447672
1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
CID 130447726
1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 161354866
1-[4-[(11-methyl-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-yl)methyl-methylidene-oxo-λ6-sulfanyl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 145372986
N-(2-methyl-1,3-dihydroisoindol-5-yl)-4-(1-phenylethylcarbamoylamino)benzamide
CID 130447144
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
CID 130447494
1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 140810582
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea (CID 167264008) is 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C(C)(F)CN(C)C3)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
The InChIKey is CNUSFXBSRKPYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O3S/c1-19(21-7-5-4-6-8-21)29-26(32)30-23-11-13-24(14-12-23)35(33,34)17-20-9-10-22-16-31(3)18-27(2,28)25(22)15-20/h4-15,19H,16-18H2,1-3H3,(H2,29,30,32).
What are the key properties of 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea has a molecular weight of 495.62 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 167264008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).