3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea

C26H31N3O3S — CID 145372805

IUPAC3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
SMILESCC(NC(=O)N(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CN(C)C3)cc1)C1=CCCC=C1
InChIInChI=1S/C26H31N3O3S/c1-19(21-7-5-4-6-8-21)27-26(30)29(3)24-11-13-25(14-12-24)33(31,32)18-20-9-10-22-16-28(2)17-23(22)15-20/h5,7-15,19H,4,6,16-18H2,1-3H3,(H,27,30)
InChIKeyXQDOZZOAJFTCEK-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.42
Rot. Bonds6

About 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea

3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea (PubChem CID 145372805) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea.

Molecular Properties

Compound Name3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
PubChem CID145372805
Molecular FormulaC26H31N3O3S
Molecular Weight465.62 g/mol
Exact Mass465.21
IUPAC Name3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea
SMILESCC(NC(=O)N(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CN(C)C3)cc1)C1=CCCC=C1
InChIInChI=1S/C26H31N3O3S/c1-19(21-7-5-4-6-8-21)27-26(30)29(3)24-11-13-25(14-12-24)33(31,32)18-20-9-10-22-16-28(2)17-23(22)15-20/h5,7-15,19H,4,6,16-18H2,1-3H3,(H,27,30)
InChIKeyXQDOZZOAJFTCEK-UHFFFAOYSA-N
XLogP4.42
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(3-methylbutylsulfamoyl)phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57510390
(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
N-[(4-methylphenyl)methyl]-3-[(1-propanoyl-2,3-dihydroindol-5-yl)sulfonyl]propanamide
CID 15990813
3-[(1-acetyl-2,3-dihydroindol-5-yl)sulfonyl]-N-[2-(4-methylphenyl)ethyl]propanamide
CID 20853385
(1R,5S)-3-(benzenesulfonyl)-N-(4-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 44190811
US10807988, Example SC_3265
CID 130200877
US10807988, Example SC_3106
CID 130201160
US10807988, Example SC_3030
CID 153293103

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
The IUPAC name of 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea (CID 145372805) is 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea.
What is the SMILES notation for 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
The canonical SMILES for 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea is CC(NC(=O)N(C)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CN(C)C3)cc1)C1=CCCC=C1.
What is the InChIKey of 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
The InChIKey is XQDOZZOAJFTCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-19(21-7-5-4-6-8-21)27-26(30)29(3)24-11-13-25(14-12-24)33(31,32)18-20-9-10-22-16-28(2)17-23(22)15-20/h5,7-15,19H,4,6,16-18H2,1-3H3,(H,27,30).
What are the key properties of 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea?
3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea has a molecular weight of 465.62 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclohexa-1,5-dien-1-ylethyl)-1-methyl-1-[4-[(2-methyl-1,3-dihydroisoindol-5-yl)methylsulfonyl]phenyl]urea is sourced from PubChem (CID 145372805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).