1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea

C25H29N3O4S — CID 167263816

IUPAC1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1CO)C1=CCCC=C1
InChIInChI=1S/C25H29N3O4S/c1-17(19-5-3-2-4-6-19)27-25(30)28-24-10-9-23(12-22(24)15-29)33(31,32)16-18-7-8-20-13-26-14-21(20)11-18/h3,5-12,17,26,29H,2,4,13-16H2,1H3,(H2,27,28,30)
InChIKeyFPTDCBXUVPYGKA-UHFFFAOYSA-N
MW467.59 g/mol
LogP3.54
Rot. Bonds7

About 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea

1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea (PubChem CID 167263816) has the molecular formula C25H29N3O4S and a molecular weight of 467.59 g/mol. Its IUPAC name is 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea
PubChem CID167263816
Molecular FormulaC25H29N3O4S
Molecular Weight467.59 g/mol
Exact Mass467.19
IUPAC Name1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea
SMILESCC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1CO)C1=CCCC=C1
InChIInChI=1S/C25H29N3O4S/c1-17(19-5-3-2-4-6-19)27-25(30)28-24-10-9-23(12-22(24)15-29)33(31,32)16-18-7-8-20-13-26-14-21(20)11-18/h3,5-12,17,26,29H,2,4,13-16H2,1H3,(H2,27,28,30)
InChIKeyFPTDCBXUVPYGKA-UHFFFAOYSA-N
XLogP3.54
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea (CID 167263816) is 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea is CC(NC(=O)Nc1ccc(S(=O)(=O)Cc2ccc3c(c2)CNC3)cc1CO)C1=CCCC=C1.
What is the InChIKey of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea?
The InChIKey is FPTDCBXUVPYGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O4S/c1-17(19-5-3-2-4-6-19)27-25(30)28-24-10-9-23(12-22(24)15-29)33(31,32)16-18-7-8-20-13-26-14-21(20)11-18/h3,5-12,17,26,29H,2,4,13-16H2,1H3,(H2,27,28,30).
What are the key properties of 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea?
1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea has a molecular weight of 467.59 g/mol, XLogP of 3.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-cyclohexa-1,5-dien-1-ylethyl)-3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)-2-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 167263816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).