2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone

C12H14ClNO4S — CID 82340754

IUPAC2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCC1CN(S(C)(=O)=O)c2cc(C(=O)CCl)ccc2O1
InChIInChI=1S/C12H14ClNO4S/c1-8-7-14(19(2,16)17)10-5-9(11(15)6-13)3-4-12(10)18-8/h3-5,8H,6-7H2,1-2H3
InChIKeyLDYNNFURYPBFRS-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.65
Rot. Bonds3

About 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone

2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone (PubChem CID 82340754) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
PubChem CID82340754
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
SMILESCC1CN(S(C)(=O)=O)c2cc(C(=O)CCl)ccc2O1
InChIInChI=1S/C12H14ClNO4S/c1-8-7-14(19(2,16)17)10-5-9(11(15)6-13)3-4-12(10)18-8/h3-5,8H,6-7H2,1-2H3
InChIKeyLDYNNFURYPBFRS-UHFFFAOYSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95991012
(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051830
2-amino-1-(2,4-dimethyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340245
(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051819
6-(2-chloroacetyl)-4-(methoxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82019437
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 82533666
2-chloro-1-(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 14880552
6-methyl-4-methylsulfonyl-N-pentan-2-yl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924699
6-tert-butyl-4-methylsulfonyl-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 43924206
methyl 4-[[(2R)-2,6-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]butanoate
CID 125130880
(2S)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378882

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone (CID 82340754) is 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone is CC1CN(S(C)(=O)=O)c2cc(C(=O)CCl)ccc2O1.
What is the InChIKey of 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
The InChIKey is LDYNNFURYPBFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-8-7-14(19(2,16)17)10-5-9(11(15)6-13)3-4-12(10)18-8/h3-5,8H,6-7H2,1-2H3.
What are the key properties of 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone?
2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone has a molecular weight of 303.77 g/mol, XLogP of 1.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone is sourced from PubChem (CID 82340754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).