[1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone

C33H28ClFN2O5S — CID 53252904

IUPAC[1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCC(c2ccc(Cl)cc2)N3S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H28ClFN2O5S/c34-26-9-6-22(7-10-26)30-21-42-31-20-25(8-15-29(31)37(30)43(40,41)28-13-11-27(35)12-14-28)33(39)36-18-16-24(17-19-36)32(38)23-4-2-1-3-5-23/h1-15,20,24,30H,16-19,21H2
InChIKeyWFRUSHQWRVCVMK-UHFFFAOYSA-N
MW619.11 g/mol
LogP6.54
Rot. Bonds6

About [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone

[1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone (PubChem CID 53252904) has the molecular formula C33H28ClFN2O5S and a molecular weight of 619.11 g/mol. Its IUPAC name is [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone
PubChem CID53252904
Molecular FormulaC33H28ClFN2O5S
Molecular Weight619.11 g/mol
Exact Mass618.14
IUPAC Name[1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCC(c2ccc(Cl)cc2)N3S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C33H28ClFN2O5S/c34-26-9-6-22(7-10-26)30-21-42-31-20-25(8-15-29(31)37(30)43(40,41)28-13-11-27(35)12-14-28)33(39)36-18-16-24(17-19-36)32(38)23-4-2-1-3-5-23/h1-15,20,24,30H,16-19,21H2
InChIKeyWFRUSHQWRVCVMK-UHFFFAOYSA-N
XLogP6.54
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.11
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-fluorobenzoyl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 1438163
N-(1-benzoylpiperidin-4-yl)-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide
CID 58718366
N-(1-benzoylpiperidin-4-yl)-4-chloro-N-(2,5-difluorophenyl)benzenesulfonamide;methane
CID 159944956
(4-chlorophenyl)-[1-(3-fluoro-5-hydroxybenzoyl)piperidin-4-yl]methanone
CID 155569023
[1-(2-chlorobenzoyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 87042975
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 1438189
[1-(4-chloro-3-hydroxybenzoyl)piperidin-4-yl]-(4-chlorophenyl)methanone
CID 155535689
[1-(2,5-dichlorobenzoyl)piperidin-4-yl]-phenylmethanone
CID 17449620
4-(4-benzoylpiperidine-1-carbonyl)-N-propan-2-ylbenzenesulfonamide
CID 41309315
(4-fluorophenyl)-[1-[3-(trifluoromethoxy)benzoyl]piperidin-4-yl]methanone
CID 10046202
[1-(1-benzoyl-3-hydroxypiperidin-4-yl)piperidin-4-yl]-(4-fluorophenyl)methanone
CID 67993225
N-(4-fluorophenyl)-3-[4-(4-methylbenzoyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55955437

Frequently Asked Questions

What is the IUPAC name of [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone?
The IUPAC name of [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone (CID 53252904) is [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone.
What is the SMILES notation for [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone?
The canonical SMILES for [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone is O=C(c1ccccc1)C1CCN(C(=O)c2ccc3c(c2)OCC(c2ccc(Cl)cc2)N3S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone?
The InChIKey is WFRUSHQWRVCVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN2O5S/c34-26-9-6-22(7-10-26)30-21-42-31-20-25(8-15-29(31)37(30)43(40,41)28-13-11-27(35)12-14-28)33(39)36-18-16-24(17-19-36)32(38)23-4-2-1-3-5-23/h1-15,20,24,30H,16-19,21H2.
What are the key properties of [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone?
[1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone has a molecular weight of 619.11 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-(4-chlorophenyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-7-carbonyl]piperidin-4-yl]-phenylmethanone is sourced from PubChem (CID 53252904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).