N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide

C22H22ClN3O7S — CID 50764551

About N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 50764551) has the molecular formula C22H22ClN3O7S and a molecular weight of 507.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 50764551
• Molecular Formula: C22H22ClN3O7S
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.09
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: O=C1COc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)c(Cl)cc2N1
• InChI: InChI=1S/C22H22ClN3O7S/c23-15-7-16-18(31-11-21(27)25-16)8-20(15)34(29,30)26-5-1-2-14(10-26)22(28)24-9-13-3-4-17-19(6-13)33-12-32-17/h3-4,6-8,14H,1-2,5,9-12H2,(H,24,28)(H,25,27)
• InChIKey: IVAJHSIUUDCUIV-UHFFFAOYSA-N
• XLogP: 2.12
• TPSA: 123.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	2.12
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)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 50764551) is N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is O=C1COc2cc(S(=O)(=O)N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)c(Cl)cc2N1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?

The InChIKey is IVAJHSIUUDCUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O7S/c23-15-7-16-18(31-11-21(27)25-16)8-20(15)34(29,30)26-5-1-2-14(10-26)22(28)24-9-13-3-4-17-19(6-13)33-12-32-17/h3-4,6-8,14H,1-2,5,9-12H2,(H,24,28)(H,25,27).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 507.95 g/mol, XLogP of 2.12, 5 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)-1-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 50764551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).