(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine

C10H12ClNO3S — CID 95991012

IUPAC(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESC[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C10H12ClNO3S/c1-7-6-12(16(2,13)14)9-5-8(11)3-4-10(9)15-7/h3-5,7H,6H2,1-2H3/t7-/m0/s1
InChIKeyTZCHLHXXLAKUTF-ZETCQYMHSA-N
MW261.73 g/mol
LogP1.89
Rot. Bonds1

About (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine

(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 95991012) has the molecular formula C10H12ClNO3S and a molecular weight of 261.73 g/mol. Its IUPAC name is (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
PubChem CID95991012
Molecular FormulaC10H12ClNO3S
Molecular Weight261.73 g/mol
Exact Mass261.02
IUPAC Name(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
SMILESC[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1
InChIInChI=1S/C10H12ClNO3S/c1-7-6-12(16(2,13)14)9-5-8(11)3-4-10(9)15-7/h3-5,7H,6H2,1-2H3/t7-/m0/s1
InChIKeyTZCHLHXXLAKUTF-ZETCQYMHSA-N
XLogP1.89
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.73
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2,6-dimethyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051830
(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051819
2-chloro-1-(2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)ethanone
CID 82340754
6-chloro-2-methyl-4-(3-methylsulfonylpropyl)-2,3-dihydro-1,4-benzoxazine
CID 71988639
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
(6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl)-piperidin-1-ylmethanone
CID 43918707
(2R)-N-tert-butyl-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28631176
(2S)-6-chloro-N-(3,5-dichlorophenyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 93490909
6-chloro-N-cyclopentyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 3370714
(2R)-6-chloro-N-(2-methylpropyl)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30378887
(2R)-6-chloro-N-cyclohexyl-N-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94025956
(2R)-6-chloro-N-[(4-chlorophenyl)methyl]-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 28577537

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine (CID 95991012) is (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine is C[C@H]1CN(S(C)(=O)=O)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is TZCHLHXXLAKUTF-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H12ClNO3S/c1-7-6-12(16(2,13)14)9-5-8(11)3-4-10(9)15-7/h3-5,7H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine?
(2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 261.73 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 95991012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).