N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide

C27H27N3O4S — CID 67987546

IUPACN-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CC(O)(CC3C=CC=CC3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H27N3O4S/c1-19-15-22(26(31)30-17-27(32,18-30)16-20-7-3-2-4-8-20)12-13-23(19)29-35(33,34)24-11-5-9-21-10-6-14-28-25(21)24/h2-7,9-15,20,29,32H,8,16-18H2,1H3
InChIKeyCWZBBAWEQMFPJV-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.05
Rot. Bonds6

About N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide

N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (PubChem CID 67987546) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
PubChem CID67987546
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CC(O)(CC3C=CC=CC3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C27H27N3O4S/c1-19-15-22(26(31)30-17-27(32,18-30)16-20-7-3-2-4-8-20)12-13-23(19)29-35(33,34)24-11-5-9-21-10-6-14-28-25(21)24/h2-7,9-15,20,29,32H,8,16-18H2,1H3
InChIKeyCWZBBAWEQMFPJV-UHFFFAOYSA-N
XLogP4.05
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (CID 67987546) is N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CC(O)(CC3C=CC=CC3)C2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The InChIKey is CWZBBAWEQMFPJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-19-15-22(26(31)30-17-27(32,18-30)16-20-7-3-2-4-8-20)12-13-23(19)29-35(33,34)24-11-5-9-21-10-6-14-28-25(21)24/h2-7,9-15,20,29,32H,8,16-18H2,1H3.
What are the key properties of N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide has a molecular weight of 489.60 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(cyclohexa-2,4-dien-1-ylmethyl)-3-hydroxyazetidine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 67987546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).