[(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

C20H18ClF3N2O5S — CID 41077395

IUPAC[(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C20H18ClF3N2O5S/c21-15-6-5-13(11-14(15)20(22,23)24)32(28,29)26-12-18(19(27)25-7-9-30-10-8-25)31-17-4-2-1-3-16(17)26/h1-6,11,18H,7-10,12H2/t18-/m1/s1
InChIKeyQCVSJVHAIYKEFY-GOSISDBHSA-N
MW490.89 g/mol
LogP3.17
Rot. Bonds3

About [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone

[(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (PubChem CID 41077395) has the molecular formula C20H18ClF3N2O5S and a molecular weight of 490.89 g/mol. Its IUPAC name is [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
PubChem CID41077395
Molecular FormulaC20H18ClF3N2O5S
Molecular Weight490.89 g/mol
Exact Mass490.06
IUPAC Name[(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2O1)N1CCOCC1
InChIInChI=1S/C20H18ClF3N2O5S/c21-15-6-5-13(11-14(15)20(22,23)24)32(28,29)26-12-18(19(27)25-7-9-30-10-8-25)31-17-4-2-1-3-16(17)26/h1-6,11,18H,7-10,12H2/t18-/m1/s1
InChIKeyQCVSJVHAIYKEFY-GOSISDBHSA-N
XLogP3.17
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.89
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 25337539
[(2S)-6-methyl-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 95080404
[4-(benzenesulfonyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-pyrrolidin-1-ylmethanone
CID 53280659
4-chloro-N,N-dimethyl-3-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazine-4-carbonyl]benzenesulfonamide
CID 24506227
N-[2-chloro-6-(trifluoromethyl)phenyl]-2-[2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]acetamide
CID 46631554
[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
CID 20944994
[(2R)-6-chloro-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 93490178
(2S)-4-(4-chlorophenyl)sulfonyl-N-[2-(morpholine-4-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 124561409
4-(3-chloro-4-fluorophenyl)sulfonyl-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 46633632
morpholin-4-yl-[(2R)-4-[4-(trifluoromethyl)benzoyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 27446701
[(2S)-4-(3,5-dichlorobenzoyl)-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone
CID 27446728
[4-(benzenesulfonyl)piperazin-1-yl]-[(2S)-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanone
CID 38106842

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone (CID 41077395) is [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is O=C([C@H]1CN(S(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2ccccc2O1)N1CCOCC1.
What is the InChIKey of [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is QCVSJVHAIYKEFY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18ClF3N2O5S/c21-15-6-5-13(11-14(15)20(22,23)24)32(28,29)26-12-18(19(27)25-7-9-30-10-8-25)31-17-4-2-1-3-16(17)26/h1-6,11,18H,7-10,12H2/t18-/m1/s1.
What are the key properties of [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone?
[(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 490.89 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 41077395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).