1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C14H17ClN2O4S — CID 22550896

IUPAC1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCCC3)c(Cl)cc21
InChIInChI=1S/C14H17ClN2O4S/c1-10(18)17-6-7-21-13-9-14(11(15)8-12(13)17)22(19,20)16-4-2-3-5-16/h8-9H,2-7H2,1H3
InChIKeyOJJRKUPNXSORHG-UHFFFAOYSA-N
MW344.82 g/mol
LogP1.87
Rot. Bonds2

About 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 22550896) has the molecular formula C14H17ClN2O4S and a molecular weight of 344.82 g/mol. Its IUPAC name is 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID22550896
Molecular FormulaC14H17ClN2O4S
Molecular Weight344.82 g/mol
Exact Mass344.06
IUPAC Name1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESCC(=O)N1CCOc2cc(S(=O)(=O)N3CCCC3)c(Cl)cc21
InChIInChI=1S/C14H17ClN2O4S/c1-10(18)17-6-7-21-13-9-14(11(15)8-12(13)17)22(19,20)16-4-2-3-5-16/h8-9H,2-7H2,1H3
InChIKeyOJJRKUPNXSORHG-UHFFFAOYSA-N
XLogP1.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.82
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone with MolForge

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Related Compounds

4-acetyl-6-chloro-N-cyclooctyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550876
4-acetyl-6-chloro-N-cyclohexyl-N-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550903
4-acetyl-6-chloro-N-(2-methoxyethyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550909
4-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-6-chloro-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550895
4-acetyl-6-chloro-N-(3-methylsulfanylphenyl)-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 22550910
1-[6-methyl-7-[4-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 46287344
1-[7-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 22550777
1-(6-morpholin-4-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 110647609
4-acetyl-2,3-dihydro-1,4-benzoxazine-6-sulfonyl chloride
CID 25219434
1-[(4-acetyl-2,3-dihydro-1,4-benzoxazin-6-yl)sulfonyl]-N-cyclooctylpiperidine-4-carboxamide
CID 20900911
4-acetyl-N-(3-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-6-sulfonamide
CID 22519383
1-[7-(2,3-dihydroindol-1-ylsulfonyl)-6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 22550759

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 22550896) is 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is CC(=O)N1CCOc2cc(S(=O)(=O)N3CCCC3)c(Cl)cc21.
What is the InChIKey of 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is OJJRKUPNXSORHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4S/c1-10(18)17-6-7-21-13-9-14(11(15)8-12(13)17)22(19,20)16-4-2-3-5-16/h8-9H,2-7H2,1H3.
What are the key properties of 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 344.82 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-7-pyrrolidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 22550896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).