3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea

C24H25FN3O4S+ — CID 140810583

IUPAC3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea
SMILESCC(c1ccccc1F)N(O)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1
InChIInChI=1S/C24H24FN3O4S/c1-16(22-4-2-3-5-23(22)25)28(30)24(29)27-20-8-10-21(11-9-20)33(31,32)15-17-6-7-18-13-26-14-19(18)12-17/h2-12,16,26,30H,13-15H2,1H3,(H,27,29)/p+1
InChIKeyAEMGLXYAHHKFNQ-UHFFFAOYSA-O
MW470.55 g/mol
LogP3.36
Rot. Bonds6

About 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea

3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea (PubChem CID 140810583) has the molecular formula C24H25FN3O4S+ and a molecular weight of 470.55 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea
PubChem CID140810583
Molecular FormulaC24H25FN3O4S+
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea
SMILESCC(c1ccccc1F)N(O)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1
InChIInChI=1S/C24H24FN3O4S/c1-16(22-4-2-3-5-23(22)25)28(30)24(29)27-20-8-10-21(11-9-20)33(31,32)15-17-6-7-18-13-26-14-19(18)12-17/h2-12,16,26,30H,13-15H2,1H3,(H,27,29)/p+1
InChIKeyAEMGLXYAHHKFNQ-UHFFFAOYSA-O
XLogP3.36
TPSA103.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride
CID 158576514
1-methyl-3-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-1-(1-phenylethyl)urea
CID 130447726
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]-1-nitroso-1-(1-phenylethyl)urea
CID 167264312
1-[1-(2-chloro-5-morpholin-4-ylphenyl)ethyl]-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]urea chloride
CID 158202615
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
1-[4-[(4-fluoro-2,4-dimethyl-1,3-dihydroisoquinolin-6-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 167264008
4-(2,6-difluorophenyl)-1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)phenyl]pentan-2-one
CID 130466990
1-[(1R)-1-(2,3-dichlorophenyl)ethyl]-3-[4-[(4-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)methylsulfonyl]phenyl]urea
CID 130447247
1-[4-[(2-benzyl-3,4-dihydro-1H-isoquinolin-6-yl)methylsulfonyl]phenyl]-3-[1-(2,3-dichlorophenyl)ethyl]urea
CID 130447234
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-hydroxyphenyl]-1-methyl-1-(1-phenylethyl)urea
CID 130447422

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea?
The IUPAC name of 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea (CID 140810583) is 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea is CC(c1ccccc1F)N(O)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea?
The InChIKey is AEMGLXYAHHKFNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24FN3O4S/c1-16(22-4-2-3-5-23(22)25)28(30)24(29)27-20-8-10-21(11-9-20)33(31,32)15-17-6-7-18-13-26-14-19(18)12-17/h2-12,16,26,30H,13-15H2,1H3,(H,27,29)/p+1.
What are the key properties of 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea?
3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea has a molecular weight of 470.55 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea is sourced from PubChem (CID 140810583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).