1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride

C24H26ClN3O3S — CID 158576514

IUPAC1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1.[Cl-]
InChIInChI=1S/C24H25N3O3S.ClH/c1-27(16-18-5-3-2-4-6-18)24(28)26-22-9-11-23(12-10-22)31(29,30)17-19-7-8-20-14-25-15-21(20)13-19;/h2-13,25H,14-17H2,1H3,(H,26,28);1H
InChIKeyBFJFEOBDQHAAJF-UHFFFAOYSA-N
MW472.01 g/mol
LogP-0.09
Rot. Bonds6

About 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride

1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride (PubChem CID 158576514) has the molecular formula C24H26ClN3O3S and a molecular weight of 472.01 g/mol. Its IUPAC name is 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride.

Molecular Properties

Compound Name1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride
PubChem CID158576514
Molecular FormulaC24H26ClN3O3S
Molecular Weight472.01 g/mol
Exact Mass471.14
IUPAC Name1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1.[Cl-]
InChIInChI=1S/C24H25N3O3S.ClH/c1-27(16-18-5-3-2-4-6-18)24(28)26-22-9-11-23(12-10-22)31(29,30)17-19-7-8-20-14-25-15-21(20)13-19;/h2-13,25H,14-17H2,1H3,(H,26,28);1H
InChIKeyBFJFEOBDQHAAJF-UHFFFAOYSA-N
XLogP-0.09
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.01
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-[1-(2-fluorophenyl)ethyl]-1-hydroxyurea
CID 140810583
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-benzyl-1-methyl-3-pyridin-4-ylurea
CID 47385426
1-methyl-3-phenyl-1-[(4-phenylphenyl)methyl]urea
CID 134799082
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-[(1S)-1-phenylethyl]-3-[4-(2,3,4,5-tetrahydro-1H-3-benzazepin-7-ylmethylsulfonyl)phenyl]urea
CID 130447565
1-[4-(2,3-dihydro-1H-inden-5-ylmethylsulfonyl)phenyl]-3-(pyridin-3-ylmethyl)urea
CID 149139139
2-(benzenesulfonyl)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]acetamide
CID 3936175
3-(benzenesulfonyl)-N-[4-[benzyl(methyl)sulfamoyl]phenyl]propanamide
CID 17310164
1-[4-[(3-oxo-1,2-dihydroisoindol-5-yl)methylsulfonyl]phenyl]-3-(1-phenylethyl)urea
CID 130447522
1-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)-2-(1-methylpyrazol-4-yl)phenyl]-3-(1-phenylethyl)urea
CID 140810573

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride?
The IUPAC name of 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride (CID 158576514) is 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride.
What is the SMILES notation for 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride?
The canonical SMILES for 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride is CN(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1.[Cl-].
What is the InChIKey of 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride?
The InChIKey is BFJFEOBDQHAAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3S.ClH/c1-27(16-18-5-3-2-4-6-18)24(28)26-22-9-11-23(12-10-22)31(29,30)17-19-7-8-20-14-25-15-21(20)13-19;/h2-13,25H,14-17H2,1H3,(H,26,28);1H.
What are the key properties of 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride?
1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride has a molecular weight of 472.01 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea chloride is sourced from PubChem (CID 158576514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).