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

C21H24N2O5S2 — CID 95090469

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

N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (PubChem CID 95090469) has the molecular formula C21H24N2O5S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• PubChem CID: 95090469
• Molecular Formula: C21H24N2O5S2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.11
• IUPAC Name: N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide
• SMILES: COc1cccc(CNC(=O)CCS(=O)(=O)c2ccc3c(c2)NC(=O)[C@H](C)CS3)c1
• InChI: InChI=1S/C21H24N2O5S2/c1-14-13-29-19-7-6-17(11-18(19)23-21(14)25)30(26,27)9-8-20(24)22-12-15-4-3-5-16(10-15)28-2/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-/m1/s1
• InChIKey: VRWRAQDTXCKSOJ-CQSZACIVSA-N
• XLogP: 2.86
• TPSA: 101.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide (CID 95090469) is N-[(3-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide?

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

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

The InChIKey is VRWRAQDTXCKSOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24N2O5S2/c1-14-13-29-19-7-6-17(11-18(19)23-21(14)25)30(26,27)9-8-20(24)22-12-15-4-3-5-16(10-15)28-2/h3-7,10-11,14H,8-9,12-13H2,1-2H3,(H,22,24)(H,23,25)/t14-/m1/s1.

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

N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide has a molecular weight of 448.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-methoxyphenyl)methyl]-3-[[(3S)-3-methyl-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl]sulfonyl]propanamide is sourced from PubChem (CID 95090469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).