N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

C19H23N3O6S — CID 39995974

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (PubChem CID 39995974) has the molecular formula C19H23N3O6S and a molecular weight of 421.48 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
• PubChem CID: 39995974
• Molecular Formula: C19H23N3O6S
• Molecular Weight: 421.48 g/mol
• Exact Mass: 421.13
• IUPAC Name: N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide
• SMILES: C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23N3O6S/c1-13(14-2-3-17-18(10-14)28-9-8-27-17)21-19(23)16-11-15(12-20-16)29(24,25)22-4-6-26-7-5-22/h2-3,10-13,20H,4-9H2,1H3,(H,21,23)/t13-/m1/s1
• InChIKey: QPERDMHWXPFVTG-CYBMUJFWSA-N
• XLogP: 1.30
• TPSA: 109.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.48
LogP ≤ 5	1.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide (CID 39995974) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is C[C@@H](NC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?

The InChIKey is QPERDMHWXPFVTG-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N3O6S/c1-13(14-2-3-17-18(10-14)28-9-8-27-17)21-19(23)16-11-15(12-20-16)29(24,25)22-4-6-26-7-5-22/h2-3,10-13,20H,4-9H2,1H3,(H,21,23)/t13-/m1/s1.

What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide?

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide has a molecular weight of 421.48 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-morpholin-4-ylsulfonyl-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 39995974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).