3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea

C24H24N4O4S — CID 167264312

IUPAC3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(N=O)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C24H24N4O4S/c1-17(19-5-3-2-4-6-19)28(27-30)24(29)26-22-9-11-23(12-10-22)33(31,32)16-18-7-8-20-14-25-15-21(20)13-18/h2-13,17,25H,14-16H2,1H3,(H,26,29)
InChIKeyGEXWCJUOAUHSPQ-UHFFFAOYSA-N
MW464.55 g/mol
LogP4.54
Rot. Bonds7

About 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea

3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea (PubChem CID 167264312) has the molecular formula C24H24N4O4S and a molecular weight of 464.55 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
PubChem CID167264312
Molecular FormulaC24H24N4O4S
Molecular Weight464.55 g/mol
Exact Mass464.15
IUPAC Name3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(N=O)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1
InChIInChI=1S/C24H24N4O4S/c1-17(19-5-3-2-4-6-19)28(27-30)24(29)26-22-9-11-23(12-10-22)33(31,32)16-18-7-8-20-14-25-15-21(20)13-18/h2-13,17,25H,14-16H2,1H3,(H,26,29)
InChIKeyGEXWCJUOAUHSPQ-UHFFFAOYSA-N
XLogP4.54
TPSA107.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
CID 130447422
1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
CID 130447726
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride
CID 158576514
1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane
CID 145372952
7-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethyl)-4H-isoquinoline-1,3-dione
CID 159011476
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl-methylidene-oxo-λ6-sulfanyl)phenyl]-3-(1-pyridin-3-ylethyl)urea;molecular hydrogen
CID 145372875
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea
CID 140810583

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea?
The IUPAC name of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea (CID 167264312) is 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea is CC(c1ccccc1)N(N=O)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea?
The InChIKey is GEXWCJUOAUHSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4S/c1-17(19-5-3-2-4-6-19)28(27-30)24(29)26-22-9-11-23(12-10-22)33(31,32)16-18-7-8-20-14-25-15-21(20)13-18/h2-13,17,25H,14-16H2,1H3,(H,26,29).
What are the key properties of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea?
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea has a molecular weight of 464.55 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea is sourced from PubChem (CID 167264312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).