1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone

C23H18ClF2NO5S — CID 157188951

IUPAC1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CO)O2)c1c(F)cccc1Cl
InChIInChI=1S/C23H18ClF2NO5S/c24-18-2-1-3-19(26)23(18)21(29)11-14-4-9-22-20(10-14)27(12-16(13-28)32-22)33(30,31)17-7-5-15(25)6-8-17/h1-10,16,28H,11-13H2/t16-/m1/s1
InChIKeyQXAMSTDCQFPNPM-MRXNPFEDSA-N
MW493.92 g/mol
LogP3.99
Rot. Bonds6

About 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone

1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone (PubChem CID 157188951) has the molecular formula C23H18ClF2NO5S and a molecular weight of 493.92 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
PubChem CID157188951
Molecular FormulaC23H18ClF2NO5S
Molecular Weight493.92 g/mol
Exact Mass493.06
IUPAC Name1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone
SMILESO=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CO)O2)c1c(F)cccc1Cl
InChIInChI=1S/C23H18ClF2NO5S/c24-18-2-1-3-19(26)23(18)21(29)11-14-4-9-22-20(10-14)27(12-16(13-28)32-22)33(30,31)17-7-5-15(25)6-8-17/h1-10,16,28H,11-13H2/t16-/m1/s1
InChIKeyQXAMSTDCQFPNPM-MRXNPFEDSA-N
XLogP3.99
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.92
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
CID 69283018
2-chloro-N-[4-(3,4-difluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-fluorobenzamide
CID 77406842
2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
CID 77406841
[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 86713536
2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
CID 69283020
2-chloro-N-[(2R)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-(trifluoromethyl)benzamide
CID 69282396
1-(2,6-difluorophenyl)-2-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159962805
2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 90085840
N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
CID 90085844
N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
CID 69282993
1-(2-chloro-6-fluorophenyl)-2-[1-(2-chloro-4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-7-yl]ethanone
CID 159768854
3-[(2S)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-4-(3-fluoro-5-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 134265976

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone (CID 157188951) is 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone is O=C(Cc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CO)O2)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
The InChIKey is QXAMSTDCQFPNPM-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H18ClF2NO5S/c24-18-2-1-3-19(26)23(18)21(29)11-14-4-9-22-20(10-14)27(12-16(13-28)32-22)33(30,31)17-7-5-15(25)6-8-17/h1-10,16,28H,11-13H2/t16-/m1/s1.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone?
1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone has a molecular weight of 493.92 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-2-[(2R)-4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]ethanone is sourced from PubChem (CID 157188951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).