3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide

C20H19F3N2O5S2 — CID 95090509

IUPAC3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC[C@@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2NC1=O
InChIInChI=1S/C20H19F3N2O5S2/c1-12-11-31-17-7-6-15(10-16(17)25-19(12)27)32(28,29)9-8-18(26)24-13-2-4-14(5-3-13)30-20(21,22)23/h2-7,10,12H,8-9,11H2,1H3,(H,24,26)(H,25,27)/t12-/m1/s1
InChIKeyJCTMKUFEQZVDKP-GFCCVEGCSA-N
MW488.51 g/mol
LogP4.07
Rot. Bonds6

About 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide

3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide (PubChem CID 95090509) has the molecular formula C20H19F3N2O5S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide.

Molecular Properties

Compound Name3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
PubChem CID95090509
Molecular FormulaC20H19F3N2O5S2
Molecular Weight488.51 g/mol
Exact Mass488.07
IUPAC Name3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
SMILESC[C@@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2NC1=O
InChIInChI=1S/C20H19F3N2O5S2/c1-12-11-31-17-7-6-15(10-16(17)25-19(12)27)32(28,29)9-8-18(26)24-13-2-4-14(5-3-13)30-20(21,22)23/h2-7,10,12H,8-9,11H2,1H3,(H,24,26)(H,25,27)/t12-/m1/s1
InChIKeyJCTMKUFEQZVDKP-GFCCVEGCSA-N
XLogP4.07
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetamidophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122307
3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide
CID 95090534
N-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090364
N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090372
N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090411
N-(3-bromophenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090536
N-(2,6-dimethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090403
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819
N-(4-ethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551747
N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090469
N-(3,4-dimethylphenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551778
N-(4-fluorophenyl)-3-[[(2R)-2-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090219

Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The IUPAC name of 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide (CID 95090509) is 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide.
What is the SMILES notation for 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The canonical SMILES for 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide is C[C@@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2NC1=O.
What is the InChIKey of 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
The InChIKey is JCTMKUFEQZVDKP-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H19F3N2O5S2/c1-12-11-31-17-7-6-15(10-16(17)25-19(12)27)32(28,29)9-8-18(26)24-13-2-4-14(5-3-13)30-20(21,22)23/h2-7,10,12H,8-9,11H2,1H3,(H,24,26)(H,25,27)/t12-/m1/s1.
What are the key properties of 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide?
3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide has a molecular weight of 488.51 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide is sourced from PubChem (CID 95090509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).