(3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

C19H18F3NO3S2 — CID 60530666

IUPAC(3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESCC1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C19H18F3NO3S2/c1-12-8-9-23(16-11-14(19(20,21)22)6-7-17(16)27-12)18(24)13-4-3-5-15(10-13)28(2,25)26/h3-7,10-12H,8-9H2,1-2H3
InChIKeyPXYRCJNKXSFLMO-UHFFFAOYSA-N
MW429.49 g/mol
LogP4.64
Rot. Bonds2

About (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

(3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 60530666) has the molecular formula C19H18F3NO3S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
PubChem CID60530666
Molecular FormulaC19H18F3NO3S2
Molecular Weight429.49 g/mol
Exact Mass429.07
IUPAC Name(3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESCC1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C19H18F3NO3S2/c1-12-8-9-23(16-11-14(19(20,21)22)6-7-17(16)27-12)18(24)13-4-3-5-15(10-13)28(2,25)26/h3-7,10-12H,8-9H2,1-2H3
InChIKeyPXYRCJNKXSFLMO-UHFFFAOYSA-N
XLogP4.64
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone with MolForge

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Related Compounds

[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-phenylmethanone
CID 55731771
(2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 52617454
[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-[(2R)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 95645472
(3-methylsulfonylphenyl)-(5-methyl-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 75504716
(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 51855686
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
N-propan-2-yl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 31845243
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 24541524
N-methoxy-N-methyl-3-[6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carbonyl]benzenesulfonamide
CID 31843707
4-acetyl-2-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzothiazine-6-sulfonamide
CID 46283665
[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-(3-methylsulfonylphenyl)methanone
CID 95303191
[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-[1-(tetrazolo[1,5-b]pyridazin-6-yl)piperidin-4-yl]methanone
CID 112827879

Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The IUPAC name of (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 60530666) is (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.
What is the SMILES notation for (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The canonical SMILES for (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is CC1CCN(C(=O)c2cccc(S(C)(=O)=O)c2)c2cc(C(F)(F)F)ccc2S1.
What is the InChIKey of (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The InChIKey is PXYRCJNKXSFLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO3S2/c1-12-8-9-23(16-11-14(19(20,21)22)6-7-17(16)27-12)18(24)13-4-3-5-15(10-13)28(2,25)26/h3-7,10-12H,8-9H2,1-2H3.
What are the key properties of (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
(3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 429.49 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-[2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 60530666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).