[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

C19H16ClNO5S — CID 90594882

IUPAC[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3CC(S(=O)(=O)c4ccc(Cl)cc4)C3)oc12
InChIInChI=1S/C19H16ClNO5S/c1-25-16-4-2-3-12-9-17(26-18(12)16)19(22)21-10-15(11-21)27(23,24)14-7-5-13(20)6-8-14/h2-9,15H,10-11H2,1H3
InChIKeyLEVGBGPICSPQHF-UHFFFAOYSA-N
MW405.86 g/mol
LogP3.39
Rot. Bonds4

About [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone

[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (PubChem CID 90594882) has the molecular formula C19H16ClNO5S and a molecular weight of 405.86 g/mol. Its IUPAC name is [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
PubChem CID90594882
Molecular FormulaC19H16ClNO5S
Molecular Weight405.86 g/mol
Exact Mass405.04
IUPAC Name[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
SMILESCOc1cccc2cc(C(=O)N3CC(S(=O)(=O)c4ccc(Cl)cc4)C3)oc12
InChIInChI=1S/C19H16ClNO5S/c1-25-16-4-2-3-12-9-17(26-18(12)16)19(22)21-10-15(11-21)27(23,24)14-7-5-13(20)6-8-14/h2-9,15H,10-11H2,1H3
InChIKeyLEVGBGPICSPQHF-UHFFFAOYSA-N
XLogP3.39
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.86
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(7-methoxy-1-benzofuran-2-yl)-(3-pyrrolidin-1-ylazetidin-1-yl)methanone
CID 134160907
[3-(4-cyclohexylpiperazin-1-yl)azetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 126892491
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(furan-2-yl)methanone
CID 71809455
(2,3-dichlorophenyl)-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]methanone
CID 78892364
[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 78868151
(3S)-1-(7-methoxy-1-benzofuran-2-carbonyl)piperidine-3-carboxylic acid
CID 99639026
[4-(2-fluorophenyl)piperazin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone
CID 6472790
(7-methoxy-1-benzofuran-2-yl)-[4-(methoxymethyl)piperidin-1-yl]methanone
CID 121091409
(7-methoxy-1-benzofuran-2-yl)-[(3S)-3-pyrrolidin-1-ylpiperidin-1-yl]methanone
CID 95616208
(7-methoxy-1-benzofuran-2-yl)-[3-[(4-methoxy-1,3-benzothiazol-2-yl)oxy]azetidin-1-yl]methanone
CID 71796254
methyl 4-[3-(4-chlorophenyl)sulfonylazetidine-1-carbonyl]benzoate
CID 71809474
(2,4-dichlorophenyl)-(7-methoxy-1-benzofuran-2-yl)methanone
CID 1480056

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone (CID 90594882) is [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is COc1cccc2cc(C(=O)N3CC(S(=O)(=O)c4ccc(Cl)cc4)C3)oc12.
What is the InChIKey of [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
The InChIKey is LEVGBGPICSPQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5S/c1-25-16-4-2-3-12-9-17(26-18(12)16)19(22)21-10-15(11-21)27(23,24)14-7-5-13(20)6-8-14/h2-9,15H,10-11H2,1H3.
What are the key properties of [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone?
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone has a molecular weight of 405.86 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(7-methoxy-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 90594882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).