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

C24H26N3O3S+ — CID 140810559

IUPAC1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1
InChIInChI=1S/C24H25N3O3S/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)/p+1
InChIKeyHSSMWABHNYFWHE-UHFFFAOYSA-O
MW436.56 g/mol
LogP2.90
Rot. Bonds6

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

1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea (PubChem CID 140810559) has the molecular formula C24H26N3O3S+ and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea
PubChem CID140810559
Molecular FormulaC24H26N3O3S+
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC Name1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1
InChIInChI=1S/C24H25N3O3S/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)/p+1
InChIKeyHSSMWABHNYFWHE-UHFFFAOYSA-O
XLogP2.90
TPSA83.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea (CID 140810559) is 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea is CN(Cc1ccccc1)C(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)C[NH2+]C3)cc1.
What is the InChIKey of 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea?
The InChIKey is HSSMWABHNYFWHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25N3O3S/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)/p+1.
What are the key properties of 1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea?
1-benzyl-3-[4-(2,3-dihydro-1H-isoindol-2-ium-5-ylmethylsulfonyl)phenyl]-1-methylurea has a molecular weight of 436.56 g/mol, XLogP of 2.90, 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 is sourced from PubChem (CID 140810559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).