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

C20H20N2O6S2 — CID 53121942

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (PubChem CID 53121942) has the molecular formula C20H20N2O6S2 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
• PubChem CID: 53121942
• Molecular Formula: C20H20N2O6S2
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.08
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide
• SMILES: O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H20N2O6S2/c23-19(21-11-13-1-3-16-17(9-13)28-12-27-16)6-8-30(25,26)14-2-4-18-15(10-14)22-20(24)5-7-29-18/h1-4,9-10H,5-8,11-12H2,(H,21,23)(H,22,24)
• InChIKey: LMKBJGLQXRXCQR-UHFFFAOYSA-N
• XLogP: 2.33
• TPSA: 110.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide (CID 53121942) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is O=C(CCS(=O)(=O)c1ccc2c(c1)NC(=O)CCS2)NCc1ccc2c(c1)OCO2.

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

The InChIKey is LMKBJGLQXRXCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S2/c23-19(21-11-13-1-3-16-17(9-13)28-12-27-16)6-8-30(25,26)14-2-4-18-15(10-14)22-20(24)5-7-29-18/h1-4,9-10H,5-8,11-12H2,(H,21,23)(H,22,24).

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide has a molecular weight of 448.52 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-7-yl)sulfonyl]propanamide is sourced from PubChem (CID 53121942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).