3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide

C19H20N2O4S2 — CID 95090534

IUPAC3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide
SMILESC[C@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3)cc2NC1=O
InChIInChI=1S/C19H20N2O4S2/c1-13-12-26-17-8-7-15(11-16(17)21-19(13)23)27(24,25)10-9-18(22)20-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyVEZJSZDWONXLPO-ZDUSSCGKSA-N
MW404.51 g/mol
LogP3.17
Rot. Bonds5

About 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide

3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide (PubChem CID 95090534) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide.

Molecular Properties

Compound Name3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide
PubChem CID95090534
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide
SMILESC[C@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3)cc2NC1=O
InChIInChI=1S/C19H20N2O4S2/c1-13-12-26-17-8-7-15(11-16(17)21-19(13)23)27(24,25)10-9-18(22)20-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,22)(H,21,23)/t13-/m0/s1
InChIKeyVEZJSZDWONXLPO-ZDUSSCGKSA-N
XLogP3.17
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-acetamidophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122307
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-(4-acetylphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090364
N-(3-ethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090477
N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090372
N-(2-chlorophenyl)-3-[(3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
CID 53122310
N-(2,6-dimethylphenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090403
3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 95090509
N-(5-methyl-1,2-oxazol-3-yl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090493
N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
CID 95090469
N-(4-fluorophenyl)-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)sulfonyl]propanamide
CID 22551819

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide?
The IUPAC name of 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide (CID 95090534) is 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide.
What is the SMILES notation for 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide?
The canonical SMILES for 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide is C[C@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3ccccc3)cc2NC1=O.
What is the InChIKey of 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide?
The InChIKey is VEZJSZDWONXLPO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-13-12-26-17-8-7-15(11-16(17)21-19(13)23)27(24,25)10-9-18(22)20-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,20,22)(H,21,23)/t13-/m0/s1.
What are the key properties of 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide?
3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide has a molecular weight of 404.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]-N-phenylpropanamide is sourced from PubChem (CID 95090534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).