1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea

C27H29F2N3O4S — CID 130447276

IUPAC1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc3c(c2)CCN(C)C3)ccc1NC(=O)NC(C)c1c(F)cccc1F
InChIInChI=1S/C27H29F2N3O4S/c1-17(26-22(28)5-4-6-23(26)29)30-27(33)31-24-10-9-21(14-25(24)36-3)37(34,35)16-18-7-8-20-15-32(2)12-11-19(20)13-18/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H2,30,31,33)
InChIKeyJXZDKWOHHSVTSU-UHFFFAOYSA-N
MW529.61 g/mol
LogP4.82
Rot. Bonds7

About 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea

1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea (PubChem CID 130447276) has the molecular formula C27H29F2N3O4S and a molecular weight of 529.61 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
PubChem CID130447276
Molecular FormulaC27H29F2N3O4S
Molecular Weight529.61 g/mol
Exact Mass529.18
IUPAC Name1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
SMILESCOc1cc(S(=O)(=O)Cc2ccc3c(c2)CCN(C)C3)ccc1NC(=O)NC(C)c1c(F)cccc1F
InChIInChI=1S/C27H29F2N3O4S/c1-17(26-22(28)5-4-6-23(26)29)30-27(33)31-24-10-9-21(14-25(24)36-3)37(34,35)16-18-7-8-20-15-32(2)12-11-19(20)13-18/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H2,30,31,33)
InChIKeyJXZDKWOHHSVTSU-UHFFFAOYSA-N
XLogP4.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.61
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(4-methoxyphenyl)ethyl]urea
CID 130447293
1-[1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447303
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
1-[(1S)-1-(2-chloro-3-methylphenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130467001
1-[1-(2,3-dichloro-5-methylphenyl)ethyl]-3-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]urea
CID 167263723
1-[4-[[4-(hydroxymethyl)phenyl]methylsulfonyl]-2-methoxyphenyl]-3-(1-phenylethyl)urea
CID 130447525
1-[4-[(2,3-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]-2-methoxyphenyl]-3-[(3E)-3-ethenylhexa-3,5-dien-2-yl]urea
CID 167264653
1-[1-(2,3-dimethylphenyl)ethyl]-3-[4-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 167263992
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
1-[(1S)-1-(2,3-dichloro-4-methoxyphenyl)ethyl]-3-[4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447352
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?
The IUPAC name of 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea (CID 130447276) is 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea.
What is the SMILES notation for 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?
The canonical SMILES for 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea is COc1cc(S(=O)(=O)Cc2ccc3c(c2)CCN(C)C3)ccc1NC(=O)NC(C)c1c(F)cccc1F.
What is the InChIKey of 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?
The InChIKey is JXZDKWOHHSVTSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O4S/c1-17(26-22(28)5-4-6-23(26)29)30-27(33)31-24-10-9-21(14-25(24)36-3)37(34,35)16-18-7-8-20-15-32(2)12-11-19(20)13-18/h4-10,13-14,17H,11-12,15-16H2,1-3H3,(H2,30,31,33).
What are the key properties of 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?
1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea has a molecular weight of 529.61 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-difluorophenyl)ethyl]-3-[2-methoxy-4-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 130447276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).