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

C20H22N2O5S2 — CID 95090372

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

N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090372) has the molecular formula C20H22N2O5S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• PubChem CID: 95090372
• Molecular Formula: C20H22N2O5S2
• Molecular Weight: 434.54 g/mol
• Exact Mass: 434.10
• IUPAC Name: N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• SMILES: COc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)CS3)c1
• InChI: InChI=1S/C20H22N2O5S2/c1-13-12-28-18-7-6-16(11-17(18)22-20(13)24)29(25,26)9-8-19(23)21-14-4-3-5-15(10-14)27-2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,21,23)(H,22,24)/t13-/m0/s1
• InChIKey: AJYVEDZBFKHQID-ZDUSSCGKSA-N
• XLogP: 3.18
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.54
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090372) is N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

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

The canonical SMILES for N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is COc1cccc(NC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@@H](C)CS3)c1.

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

The InChIKey is AJYVEDZBFKHQID-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H22N2O5S2/c1-13-12-28-18-7-6-16(11-17(18)22-20(13)24)29(25,26)9-8-19(23)21-14-4-3-5-15(10-14)27-2/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,21,23)(H,22,24)/t13-/m0/s1.

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

N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 434.54 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxyphenyl)-3-[[(3R)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).