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

C29H33N3O4S — CID 130447672

IUPAC1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CN(CC2CCCO2)C3)cc1)c1ccccc1
InChIInChI=1S/C29H33N3O4S/c1-21(23-6-3-2-4-7-23)30-29(33)31-26-11-13-28(14-12-26)37(34,35)20-22-9-10-24-17-32(18-25(24)16-22)19-27-8-5-15-36-27/h2-4,6-7,9-14,16,21,27H,5,8,15,17-20H2,1H3,(H2,30,31,33)
InChIKeyIUAKCZCESXJRDE-UHFFFAOYSA-N
MW519.67 g/mol
LogP5.04
Rot. Bonds8

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

1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea (PubChem CID 130447672) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
PubChem CID130447672
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CN(CC2CCCO2)C3)cc1)c1ccccc1
InChIInChI=1S/C29H33N3O4S/c1-21(23-6-3-2-4-7-23)30-29(33)31-26-11-13-28(14-12-26)37(34,35)20-22-9-10-24-17-32(18-25(24)16-22)19-27-8-5-15-36-27/h2-4,6-7,9-14,16,21,27H,5,8,15,17-20H2,1H3,(H2,30,31,33)
InChIKeyIUAKCZCESXJRDE-UHFFFAOYSA-N
XLogP5.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-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-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008
1-[4-[(4-cyclopentylphenyl)methylsulfonyl]phenyl]-3-[(1S)-1-phenylethyl]urea
CID 161354866
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
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
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
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
N-methyl-1-[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methanamine
CID 82163765
2-(oxolan-2-ylmethyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 82163482
1-[[(2R)-oxolan-2-yl]methyl]-3-[4-(propan-2-ylsulfonylmethyl)phenyl]urea
CID 94427132
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea (CID 130447672) is 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CN(CC2CCCO2)C3)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
The InChIKey is IUAKCZCESXJRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-21(23-6-3-2-4-7-23)30-29(33)31-26-11-13-28(14-12-26)37(34,35)20-22-9-10-24-17-32(18-25(24)16-22)19-27-8-5-15-36-27/h2-4,6-7,9-14,16,21,27H,5,8,15,17-20H2,1H3,(H2,30,31,33).
What are the key properties of 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea has a molecular weight of 519.67 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 130447672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).