[4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea

C19H23N3O3S — CID 167264013

IUPAC[4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
SMILESCC1CN(C)Cc2ccc(CS(=O)(=O)c3ccc(NC(N)=O)cc3)cc21
InChIInChI=1S/C19H23N3O3S/c1-13-10-22(2)11-15-4-3-14(9-18(13)15)12-26(24,25)17-7-5-16(6-8-17)21-19(20)23/h3-9,13H,10-12H2,1-2H3,(H3,20,21,23)
InChIKeyXURDPZOGMXNRBC-UHFFFAOYSA-N
MW373.48 g/mol
LogP2.70
Rot. Bonds4

About [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea

[4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea (PubChem CID 167264013) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name[4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
PubChem CID167264013
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC Name[4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
SMILESCC1CN(C)Cc2ccc(CS(=O)(=O)c3ccc(NC(N)=O)cc3)cc21
InChIInChI=1S/C19H23N3O3S/c1-13-10-22(2)11-15-4-3-14(9-18(13)15)12-26(24,25)17-7-5-16(6-8-17)21-19(20)23/h3-9,13H,10-12H2,1-2H3,(H3,20,21,23)
InChIKeyXURDPZOGMXNRBC-UHFFFAOYSA-N
XLogP2.70
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea with MolForge

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Related Compounds

1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
CID 130447494
1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
CID 130447726
3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide
CID 130466995
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008
[4-[(3-methyl-2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 175835226
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
[4-(carbamoylamino)phenyl]methanesulfonyl chloride
CID 117374915
Sodium 4-sulfophenylurea
CID 87590877
[4-(2,3-dihydro-1H-inden-5-ylsulfonylamino)phenyl]urea
CID 33488490
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride
CID 158576514
[4-[cyclohexyl(methyl)sulfamoyl]phenyl]urea
CID 135231517

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?
The IUPAC name of [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea (CID 167264013) is [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea.
What is the SMILES notation for [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?
The canonical SMILES for [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea is CC1CN(C)Cc2ccc(CS(=O)(=O)c3ccc(NC(N)=O)cc3)cc21.
What is the InChIKey of [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?
The InChIKey is XURDPZOGMXNRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-13-10-22(2)11-15-4-3-14(9-18(13)15)12-26(24,25)17-7-5-16(6-8-17)21-19(20)23/h3-9,13H,10-12H2,1-2H3,(H3,20,21,23).
What are the key properties of [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea?
[4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea has a molecular weight of 373.48 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 167264013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).