1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea

C25H28IN3O3S — CID 167264616

IUPAC1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C(I)c1ccccc1)C1=CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C25H28IN3O3S/c1-28(25(30)29(2)24(26)19-6-4-3-5-7-19)22-10-12-23(13-11-22)33(31,32)17-18-8-9-20-15-27-16-21(20)14-18/h3-10,12,14,24,27H,11,13,15-17H2,1-2H3
InChIKeyGCBYGHKBVSDCEG-UHFFFAOYSA-N
MW577.49 g/mol
LogP4.88
Rot. Bonds6

About 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea

1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea (PubChem CID 167264616) has the molecular formula C25H28IN3O3S and a molecular weight of 577.49 g/mol. Its IUPAC name is 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea.

Molecular Properties

Compound Name1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea
PubChem CID167264616
Molecular FormulaC25H28IN3O3S
Molecular Weight577.49 g/mol
Exact Mass577.09
IUPAC Name1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea
SMILESCN(C(=O)N(C)C(I)c1ccccc1)C1=CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C25H28IN3O3S/c1-28(25(30)29(2)24(26)19-6-4-3-5-7-19)22-10-12-23(13-11-22)33(31,32)17-18-8-9-20-15-27-16-21(20)14-18/h3-10,12,14,24,27H,11,13,15-17H2,1-2H3
InChIKeyGCBYGHKBVSDCEG-UHFFFAOYSA-N
XLogP4.88
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea?
The IUPAC name of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea (CID 167264616) is 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea.
What is the SMILES notation for 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea?
The canonical SMILES for 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea is CN(C(=O)N(C)C(I)c1ccccc1)C1=CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)CC1.
What is the InChIKey of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea?
The InChIKey is GCBYGHKBVSDCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28IN3O3S/c1-28(25(30)29(2)24(26)19-6-4-3-5-7-19)22-10-12-23(13-11-22)33(31,32)17-18-8-9-20-15-27-16-21(20)14-18/h3-10,12,14,24,27H,11,13,15-17H2,1-2H3.
What are the key properties of 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea?
1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea has a molecular weight of 577.49 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-3-[iodo(phenyl)methyl]-1,3-dimethylurea is sourced from PubChem (CID 167264616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).