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

C24H25N3O3S — CID 130447400

IUPAC1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
SMILESCN1Cc2ccc(CS(=O)(=O)c3ccc(NC(=O)NCc4ccccc4)cc3)cc2C1
InChIInChI=1S/C24H25N3O3S/c1-27-15-20-8-7-19(13-21(20)16-27)17-31(29,30)23-11-9-22(10-12-23)26-24(28)25-14-18-5-3-2-4-6-18/h2-13H,14-17H2,1H3,(H2,25,26,28)
InChIKeyDLPHDSRNHROWPG-UHFFFAOYSA-N
MW435.55 g/mol
LogP3.93
Rot. Bonds6

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

1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea (PubChem CID 130447400) has the molecular formula C24H25N3O3S and a molecular weight of 435.55 g/mol. Its IUPAC name is 1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
PubChem CID130447400
Molecular FormulaC24H25N3O3S
Molecular Weight435.55 g/mol
Exact Mass435.16
IUPAC Name1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
SMILESCN1Cc2ccc(CS(=O)(=O)c3ccc(NC(=O)NCc4ccccc4)cc3)cc2C1
InChIInChI=1S/C24H25N3O3S/c1-27-15-20-8-7-19(13-21(20)16-27)17-31(29,30)23-11-9-22(10-12-23)26-24(28)25-14-18-5-3-2-4-6-18/h2-13H,14-17H2,1H3,(H2,25,26,28)
InChIKeyDLPHDSRNHROWPG-UHFFFAOYSA-N
XLogP3.93
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510390
1-[4-[[Benzyl(propyl)amino]methyl]phenyl]-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 141738525
(1R,5S)-3-(benzenesulfonyl)-N-(4-propan-2-ylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 44190908
N-[4-(benzenesulfonyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 137649739
N-{4-[1-(isopropylsulfonyl)-1,2,3,6-tetrahydropyridin-4-yl]phenyl}-1,3-dihydro-2H-isoindole-2-carboxamide
CID 57509957
5-cyano-N-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510459
US10807988, Example SC_3154
CID 130201005
US10807988, Example SC_3280
CID 130201511
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-[2-(4-methylphenyl)ethyl]propanamide
CID 20853385
US10807988, Example SC_3265
CID 130200877
US10807988, Example SC_3123
CID 130201049
US10807988, Example SC_3264
CID 130201120

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
The IUPAC name of 1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea (CID 130447400) is 1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea.
What is the SMILES notation for 1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
The canonical SMILES for 1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea is CN1Cc2ccc(CS(=O)(=O)c3ccc(NC(=O)NCc4ccccc4)cc3)cc2C1.
What is the InChIKey of 1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
The InChIKey is DLPHDSRNHROWPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S/c1-27-15-20-8-7-19(13-21(20)16-27)17-31(29,30)23-11-9-22(10-12-23)26-24(28)25-14-18-5-3-2-4-6-18/h2-13H,14-17H2,1H3,(H2,25,26,28).
What are the key properties of 1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea has a molecular weight of 435.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 130447400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).