1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

C20H21ClN2O4S — CID 20895710

IUPAC1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC3c3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H21ClN2O4S/c1-14(24)22-11-12-27-20-9-8-17(13-19(20)22)28(25,26)23-10-2-3-18(23)15-4-6-16(21)7-5-15/h4-9,13,18H,2-3,10-12H2,1H3
InChIKeyPQZDFPDDCYIOBL-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.61
Rot. Bonds3

About 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone

1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (PubChem CID 20895710) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
PubChem CID20895710
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
SMILESCC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC3c3ccc(Cl)cc3)cc21
InChIInChI=1S/C20H21ClN2O4S/c1-14(24)22-11-12-27-20-9-8-17(13-19(20)22)28(25,26)23-10-2-3-18(23)15-4-6-16(21)7-5-15/h4-9,13,18H,2-3,10-12H2,1H3
InChIKeyPQZDFPDDCYIOBL-UHFFFAOYSA-N
XLogP3.61
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone with MolForge

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Related Compounds

(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-[(4-chlorophenyl)methyl]piperidine-4-carboxamide
CID 20900931
1-[7-[(2R)-2-(3-methylphenyl)azepan-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 95078996
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
1-[7-[(2S)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 92893967
1-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171628
1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171630
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 7210577
1-[6-[(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20969859
(2R)-2-(4-chlorophenyl)-1-(4-ethylphenyl)sulfonylpyrrolidine
CID 51856609

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The IUPAC name of 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone (CID 20895710) is 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone.
What is the SMILES notation for 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The canonical SMILES for 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is CC(=O)N1CCOc2ccc(S(=O)(=O)N3CCCC3c3ccc(Cl)cc3)cc21.
What is the InChIKey of 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
The InChIKey is PQZDFPDDCYIOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-14(24)22-11-12-27-20-9-8-17(13-19(20)22)28(25,26)23-10-2-3-18(23)15-4-6-16(21)7-5-15/h4-9,13,18H,2-3,10-12H2,1H3.
What are the key properties of 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone?
1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone has a molecular weight of 420.92 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone is sourced from PubChem (CID 20895710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).