1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea

C26H29N3O3S — CID 130447726

IUPAC1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(C)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CN(C)C3)cc1
InChIInChI=1S/C26H29N3O3S/c1-19(21-7-5-4-6-8-21)29(3)26(30)27-24-11-13-25(14-12-24)33(31,32)18-20-9-10-22-16-28(2)17-23(22)15-20/h4-15,19H,16-18H2,1-3H3,(H,27,30)
InChIKeyNIOSVELAIKGNDL-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.83
Rot. Bonds6

About 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea

1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea (PubChem CID 130447726) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
PubChem CID130447726
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(C)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CN(C)C3)cc1
InChIInChI=1S/C26H29N3O3S/c1-19(21-7-5-4-6-8-21)29(3)26(30)27-24-11-13-25(14-12-24)33(31,32)18-20-9-10-22-16-28(2)17-23(22)15-20/h4-15,19H,16-18H2,1-3H3,(H,27,30)
InChIKeyNIOSVELAIKGNDL-UHFFFAOYSA-N
XLogP4.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
CID 130447422
1-(2,2-dimethylpropyl)-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
CID 130447494
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008
3-(3-chloro-4-methoxyphenyl)-N-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]butanamide
CID 130466995
[4-[(2,4-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 167264013
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride
CID 158576514
1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447672
3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea
CID 140810583
2-[(4-acetamidophenyl)sulfonyl-methylamino]-N-methyl-N-(1-phenylethyl)acetamide
CID 43022013
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea?
The IUPAC name of 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea (CID 130447726) is 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea.
What is the SMILES notation for 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea?
The canonical SMILES for 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea is CC(c1ccccc1)N(C)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CN(C)C3)cc1.
What is the InChIKey of 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea?
The InChIKey is NIOSVELAIKGNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-19(21-7-5-4-6-8-21)29(3)26(30)27-24-11-13-25(14-12-24)33(31,32)18-20-9-10-22-16-28(2)17-23(22)15-20/h4-15,19H,16-18H2,1-3H3,(H,27,30).
What are the key properties of 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea?
1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea has a molecular weight of 463.60 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea is sourced from PubChem (CID 130447726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).