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

C25H27N3O4S — CID 130447422

IUPAC3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(C)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1O
InChIInChI=1S/C25H27N3O4S/c1-17(19-6-4-3-5-7-19)28(2)25(30)27-23-11-10-22(13-24(23)29)33(31,32)16-18-8-9-20-14-26-15-21(20)12-18/h3-13,17,26,29H,14-16H2,1-2H3,(H,27,30)
InChIKeyBLEFXPQMFWTMPN-UHFFFAOYSA-N
MW465.58 g/mol
LogP4.19
Rot. Bonds6

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

3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea (PubChem CID 130447422) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
PubChem CID130447422
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(C)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1O
InChIInChI=1S/C25H27N3O4S/c1-17(19-6-4-3-5-7-19)28(2)25(30)27-23-11-10-22(13-24(23)29)33(31,32)16-18-8-9-20-14-26-15-21(20)12-18/h3-13,17,26,29H,14-16H2,1-2H3,(H,27,30)
InChIKeyBLEFXPQMFWTMPN-UHFFFAOYSA-N
XLogP4.19
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
CID 130447726
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea
CID 167264616
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-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-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea
CID 167263816
1-[1-(2,3-dichlorophenyl)ethyl]-3-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]urea
CID 130447345
4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one
CID 130466990
1-[(2,3-dichlorophenyl)methyl]-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]urea;ethane
CID 145372952

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea?
The IUPAC name of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea (CID 130447422) is 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea is CC(c1ccccc1)N(C)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1O.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea?
The InChIKey is BLEFXPQMFWTMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-17(19-6-4-3-5-7-19)28(2)25(30)27-23-11-10-22(13-24(23)29)33(31,32)16-18-8-9-20-14-26-15-21(20)12-18/h3-13,17,26,29H,14-16H2,1-2H3,(H,27,30).
What are the key properties of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea?
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea has a molecular weight of 465.58 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea is sourced from PubChem (CID 130447422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).