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

C19H19FN2O4S2 — CID 95090411

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

N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090411) has the molecular formula C19H19FN2O4S2 and a molecular weight of 422.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• PubChem CID: 95090411
• Molecular Formula: C19H19FN2O4S2
• Molecular Weight: 422.50 g/mol
• Exact Mass: 422.08
• IUPAC Name: N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• SMILES: C[C@@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(F)c3)cc2NC1=O
• InChI: InChI=1S/C19H19FN2O4S2/c1-12-11-27-17-6-5-15(10-16(17)22-19(12)24)28(25,26)8-7-18(23)21-14-4-2-3-13(20)9-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,23)(H,22,24)/t12-/m1/s1
• InChIKey: FJTJQAXIRVLRAQ-GFCCVEGCSA-N
• XLogP: 3.31
• TPSA: 92.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?

The IUPAC name of N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090411) is N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

What is the SMILES notation for N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?

The canonical SMILES for N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is C[C@@H]1CSc2ccc(S(=O)(=O)CCC(=O)Nc3cccc(F)c3)cc2NC1=O.

What is the InChIKey of N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?

The InChIKey is FJTJQAXIRVLRAQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H19FN2O4S2/c1-12-11-27-17-6-5-15(10-16(17)22-19(12)24)28(25,26)8-7-18(23)21-14-4-2-3-13(20)9-14/h2-6,9-10,12H,7-8,11H2,1H3,(H,21,23)(H,22,24)/t12-/m1/s1.

What are the key properties of N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?

N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 422.50 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).