3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea

C24H27N3O4S — CID 167263686

IUPAC3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(O)C(=O)NC1=CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C24H27N3O4S/c1-17(19-5-3-2-4-6-19)27(29)24(28)26-22-9-11-23(12-10-22)32(30,31)16-18-7-8-20-14-25-15-21(20)13-18/h2-9,11,13,17,25,29H,10,12,14-16H2,1H3,(H,26,28)
InChIKeyUGJTVUPPPINTEA-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.93
Rot. Bonds6

About 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea

3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea (PubChem CID 167263686) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea
PubChem CID167263686
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea
SMILESCC(c1ccccc1)N(O)C(=O)NC1=CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C24H27N3O4S/c1-17(19-5-3-2-4-6-19)27(29)24(28)26-22-9-11-23(12-10-22)32(30,31)16-18-7-8-20-14-25-15-21(20)13-18/h2-9,11,13,17,25,29H,10,12,14-16H2,1H3,(H,26,28)
InChIKeyUGJTVUPPPINTEA-UHFFFAOYSA-N
XLogP3.93
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea?
The IUPAC name of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea (CID 167263686) is 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea is CC(c1ccccc1)N(O)C(=O)NC1=CC=C(S(=O)(=O)Cc2ccc3c(c2)CNC3)CC1.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea?
The InChIKey is UGJTVUPPPINTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-17(19-5-3-2-4-6-19)27(29)24(28)26-22-9-11-23(12-10-22)32(30,31)16-18-7-8-20-14-25-15-21(20)13-18/h2-9,11,13,17,25,29H,10,12,14-16H2,1H3,(H,26,28).
What are the key properties of 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea?
3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea has a molecular weight of 453.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-isoindol-5-ylmethylsulfonyl)cyclohexa-1,3-dien-1-yl]-1-hydroxy-1-(1-phenylethyl)urea is sourced from PubChem (CID 167263686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).