1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea

C23H24N4O3S — CID 135231162

IUPAC1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCC1Cc2ccccc2CN1S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C23H24N4O3S/c1-17-14-19-4-2-3-5-20(19)16-27(17)31(29,30)22-8-6-21(7-9-22)26-23(28)25-15-18-10-12-24-13-11-18/h2-13,17H,14-16H2,1H3,(H2,25,26,28)
InChIKeyMUAOUEPXSYRNCJ-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.54
Rot. Bonds5

About 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea

1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea (PubChem CID 135231162) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea
PubChem CID135231162
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea
SMILESCC1Cc2ccccc2CN1S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIInChI=1S/C23H24N4O3S/c1-17-14-19-4-2-3-5-20(19)16-27(17)31(29,30)22-8-6-21(7-9-22)26-23(28)25-15-18-10-12-24-13-11-18/h2-13,17H,14-16H2,1H3,(H2,25,26,28)
InChIKeyMUAOUEPXSYRNCJ-UHFFFAOYSA-N
XLogP3.54
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea with MolForge

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Related Compounds

tert-butyl 4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 171778480
1-[4-(methanesulfonamido)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 108875244
1-[4-[methyl-[(2-methylphenyl)methyl]sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222524
1-[4-[(2-chlorophenyl)sulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135223030
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-(pyridin-4-ylmethyl)urea
CID 110706378
N-ethyl-4-[4-(pyridin-4-ylmethylcarbamoylamino)phenyl]sulfonylbenzamide
CID 164515186
(3R)-2-(benzenesulfonyl)-N-[(4-ethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075288
1-[4-[(2-bromophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 171778499
1-[4-[[2-(dimethylamino)phenyl]methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)urea
CID 135222662
1-[4-(3,5-diethylpiperidin-1-yl)sulfonylphenyl]-3-(pyridin-3-ylmethyl)urea
CID 123334685
1-(4-acetylphenyl)-3-(pyridin-4-ylmethyl)urea
CID 971154
1-(pyridin-4-ylmethyl)-3-(4-sulfanylphenyl)urea
CID 135231096

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The IUPAC name of 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea (CID 135231162) is 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea.
What is the SMILES notation for 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The canonical SMILES for 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea is CC1Cc2ccccc2CN1S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1.
What is the InChIKey of 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
The InChIKey is MUAOUEPXSYRNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-17-14-19-4-2-3-5-20(19)16-27(17)31(29,30)22-8-6-21(7-9-22)26-23(28)25-15-18-10-12-24-13-11-18/h2-13,17H,14-16H2,1H3,(H2,25,26,28).
What are the key properties of 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea?
1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea has a molecular weight of 436.54 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]phenyl]-3-(pyridin-4-ylmethyl)urea is sourced from PubChem (CID 135231162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).