2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone

C19H19F3N2O3S — CID 7355221

IUPAC2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C(F)(F)F)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-14-8-10-16(11-9-14)28(26,27)24-13-5-12-23(18(25)19(20,21)22)17(24)15-6-3-2-4-7-15/h2-4,6-11,17H,5,12-13H2,1H3/t17-/m1/s1
InChIKeyGJXBSQNZAUMBMC-QGZVFWFLSA-N
MW412.43 g/mol
LogP3.48
Rot. Bonds3

About 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone

2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone (PubChem CID 7355221) has the molecular formula C19H19F3N2O3S and a molecular weight of 412.43 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone
PubChem CID7355221
Molecular FormulaC19H19F3N2O3S
Molecular Weight412.43 g/mol
Exact Mass412.11
IUPAC Name2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C(F)(F)F)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C19H19F3N2O3S/c1-14-8-10-16(11-9-14)28(26,27)24-13-5-12-23(18(25)19(20,21)22)17(24)15-6-3-2-4-7-15/h2-4,6-11,17H,5,12-13H2,1H3/t17-/m1/s1
InChIKeyGJXBSQNZAUMBMC-QGZVFWFLSA-N
XLogP3.48
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[1-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]ethylidene]benzenesulfonamide
CID 4679193
1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ium-1-ylethanone
CID 7355252
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-propan-2-ylimidazolidin-1-yl]ethanone
CID 7355228
1-[(2R)-3-(benzenesulfonyl)-2-phenylimidazolidin-1-yl]ethanone
CID 742548
(Z)-methoxyimino-[2-[3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-oxoethyl]-oxidoazanium
CID 17052238
[(2S)-2-[4-(dimethylamino)phenyl]-3-(4-methylphenyl)sulfonylimidazolidin-1-yl]-phenylmethanone
CID 41354402
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-pyrrolidin-1-ylethylidene]benzenesulfonamide
CID 98138047
[(S)-[(2R)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]-phenylmethyl] 2,2,2-trifluoroacetate
CID 101497880
1-(4-methylphenyl)sulfonyl-7-phenyl-2,3,4,7-tetrahydroazepine
CID 101056783
4-methyl-N-[1-[(2S)-3-(4-methylphenyl)sulfonyl-2-phenylimidazolidin-1-yl]-2-piperidin-1-ylethylidene]benzenesulfonamide
CID 98138042
(2R,3S)-1-(4-methylphenyl)sulfonyl-2-phenylpiperidine-3-carboxamide
CID 132918406
3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-oxazinane
CID 46707965

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone (CID 7355221) is 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C(F)(F)F)[C@H]2c2ccccc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone?
The InChIKey is GJXBSQNZAUMBMC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19F3N2O3S/c1-14-8-10-16(11-9-14)28(26,27)24-13-5-12-23(18(25)19(20,21)22)17(24)15-6-3-2-4-7-15/h2-4,6-11,17H,5,12-13H2,1H3/t17-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone?
2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone has a molecular weight of 412.43 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(2R)-3-(4-methylphenyl)sulfonyl-2-phenyl-1,3-diazinan-1-yl]ethanone is sourced from PubChem (CID 7355221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).