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

C24H23N3O4S — CID 130447522

IUPAC1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C(=O)NC3)cc1)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-16(18-5-3-2-4-6-18)26-24(29)27-20-9-11-21(12-10-20)32(30,31)15-17-7-8-19-14-25-23(28)22(19)13-17/h2-13,16H,14-15H2,1H3,(H,25,28)(H2,26,27,29)
InChIKeyOIPUJBKZMRIHJI-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.79
Rot. Bonds6

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

1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea (PubChem CID 130447522) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
PubChem CID130447522
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C(=O)NC3)cc1)c1ccccc1
InChIInChI=1S/C24H23N3O4S/c1-16(18-5-3-2-4-6-18)26-24(29)27-20-9-11-21(12-10-20)32(30,31)15-17-7-8-19-14-25-23(28)22(19)13-17/h2-13,16H,14-15H2,1H3,(H,25,28)(H2,26,27,29)
InChIKeyOIPUJBKZMRIHJI-UHFFFAOYSA-N
XLogP3.79
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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-[[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447672
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-3-(1-naphthalen-1-ylethyl)urea
CID 130447567
1-[2-methoxy-4-(1,2,3,4-tetrahydroisoquinolin-6-ylmethylsulfonyl)phenyl]-3-(1-phenylethyl)urea
CID 130447684
methyl 5-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(1-phenylethylcarbamoylamino)benzoate
CID 130447377
1-[3-hydroxy-4-[(2-methyl-2,3-dihydro-1H-isoindol-2-ium-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 140810582
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
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-[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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
The IUPAC name of 1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea (CID 130447522) is 1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea.
What is the SMILES notation for 1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
The canonical SMILES for 1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C(=O)NC3)cc1)c1ccccc1.
What is the InChIKey of 1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
The InChIKey is OIPUJBKZMRIHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-16(18-5-3-2-4-6-18)26-24(29)27-20-9-11-21(12-10-20)32(30,31)15-17-7-8-19-14-25-23(28)22(19)13-17/h2-13,16H,14-15H2,1H3,(H,25,28)(H2,26,27,29).
What are the key properties of 1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea?
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea has a molecular weight of 449.53 g/mol, XLogP of 3.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea is sourced from PubChem (CID 130447522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).