3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

C28H29ClN2O6S2 — CID 147998771

IUPAC3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)N3CCS(=O)(=O)CC3)Oc3ccc(-c4cccc(Cl)c4)cc32)c1
InChIInChI=1S/C28H29ClN2O6S2/c1-20-4-2-7-25(16-20)39(35,36)31-19-24(9-11-28(32)30-12-14-38(33,34)15-13-30)37-27-10-8-22(18-26(27)31)21-5-3-6-23(29)17-21/h2-8,10,16-18,24H,9,11-15,19H2,1H3/t24-/m0/s1
InChIKeyIWNDXTBDYCQDBA-DEOSSOPVSA-N
MW589.14 g/mol
LogP4.31
Rot. Bonds6

About 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one

3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (PubChem CID 147998771) has the molecular formula C28H29ClN2O6S2 and a molecular weight of 589.14 g/mol. Its IUPAC name is 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.

Molecular Properties

Compound Name3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
PubChem CID147998771
Molecular FormulaC28H29ClN2O6S2
Molecular Weight589.14 g/mol
Exact Mass588.12
IUPAC Name3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
SMILESCc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)N3CCS(=O)(=O)CC3)Oc3ccc(-c4cccc(Cl)c4)cc32)c1
InChIInChI=1S/C28H29ClN2O6S2/c1-20-4-2-7-25(16-20)39(35,36)31-19-24(9-11-28(32)30-12-14-38(33,34)15-13-30)37-27-10-8-22(18-26(27)31)21-5-3-6-23(29)17-21/h2-8,10,16-18,24H,9,11-15,19H2,1H3/t24-/m0/s1
InChIKeyIWNDXTBDYCQDBA-DEOSSOPVSA-N
XLogP4.31
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.14
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one with MolForge

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Related Compounds

7-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-5-oxoheptanoic acid
CID 159620894
1-[3-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoyl]piperidine-4-carboxylic acid
CID 161270223
3-[(2S)-6-(3-chlorophenyl)-4-[3-(difluoromethoxy)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 138596555
3-[(2S)-4-(3-methylphenyl)sulfonyl-6-(3-propan-2-yloxyphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 148798814
3-[(2S)-4-(3-methylphenyl)sulfonyl-6-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 159678470
5-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-hydroxy-2,2-dimethylpentan-3-one
CID 146738797
3-[(2S)-6-(3-methoxyphenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propan-1-ol
CID 158366642
methyl 3-[(2S)-6-(4-methyl-1,3-oxazol-2-yl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 159417250
1-[(2S)-6-(2-chloro-3-fluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]hex-5-en-3-one
CID 160965888
3-[(2S)-6-(5-fluoro-2-methyl-3-pyridinyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]propanoic acid
CID 160774413
1-cyclopropyl-4-[(2S)-6-(2,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]butan-2-one
CID 147242970
5-[(2S)-6-(2-chloro-3,5-difluorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-3-oxopentane-1-sulfonamide
CID 158650668

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The IUPAC name of 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one (CID 147998771) is 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one.
What is the SMILES notation for 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The canonical SMILES for 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is Cc1cccc(S(=O)(=O)N2C[C@H](CCC(=O)N3CCS(=O)(=O)CC3)Oc3ccc(-c4cccc(Cl)c4)cc32)c1.
What is the InChIKey of 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
The InChIKey is IWNDXTBDYCQDBA-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29ClN2O6S2/c1-20-4-2-7-25(16-20)39(35,36)31-19-24(9-11-28(32)30-12-14-38(33,34)15-13-30)37-27-10-8-22(18-26(27)31)21-5-3-6-23(29)17-21/h2-8,10,16-18,24H,9,11-15,19H2,1H3/t24-/m0/s1.
What are the key properties of 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one?
3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one has a molecular weight of 589.14 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-6-(3-chlorophenyl)-4-(3-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one is sourced from PubChem (CID 147998771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).