2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone

C19H18N2O5S — CID 90593513

IUPAC2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)Cc3noc4ccccc34)C2)cc1
InChIInChI=1S/C19H18N2O5S/c1-25-13-6-8-14(9-7-13)27(23,24)15-11-21(12-15)19(22)10-17-16-4-2-3-5-18(16)26-20-17/h2-9,15H,10-12H2,1H3
InChIKeyDHTINLCAZZGUHE-UHFFFAOYSA-N
MW386.43 g/mol
LogP2.06
Rot. Bonds5

About 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone (PubChem CID 90593513) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
PubChem CID90593513
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)C2CN(C(=O)Cc3noc4ccccc34)C2)cc1
InChIInChI=1S/C19H18N2O5S/c1-25-13-6-8-14(9-7-13)27(23,24)15-11-21(12-15)19(22)10-17-16-4-2-3-5-18(16)26-20-17/h2-9,15H,10-12H2,1H3
InChIKeyDHTINLCAZZGUHE-UHFFFAOYSA-N
XLogP2.06
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone
CID 90591901
2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
CID 121164456
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
2-(1,2-benzoxazol-3-yl)-1-[(2R)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]ethanone
CID 95401407
acridin-9-yl-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 90593374
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81427087
2-[3-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90593499
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone (CID 90593513) is 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone is COc1ccc(S(=O)(=O)C2CN(C(=O)Cc3noc4ccccc34)C2)cc1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
The InChIKey is DHTINLCAZZGUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-25-13-6-8-14(9-7-13)27(23,24)15-11-21(12-15)19(22)10-17-16-4-2-3-5-18(16)26-20-17/h2-9,15H,10-12H2,1H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone has a molecular weight of 386.43 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone is sourced from PubChem (CID 90593513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).