N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide

C21H22ClN3O6S — CID 46329301

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

N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 46329301) has the molecular formula C21H22ClN3O6S and a molecular weight of 479.94 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 46329301
• Molecular Formula: C21H22ClN3O6S
• Molecular Weight: 479.94 g/mol
• Exact Mass: 479.09
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cc1Cl
• InChI: InChI=1S/C21H22ClN3O6S/c1-30-18-6-4-14(9-16(18)22)23-21(27)13-3-2-8-25(11-13)32(28,29)15-5-7-19-17(10-15)24-20(26)12-31-19/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H,23,27)(H,24,26)
• InChIKey: UCTXNDOBJCBFNV-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.94
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide (CID 46329301) is N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide.

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

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is COc1ccc(NC(=O)C2CCCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)C2)cc1Cl.

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

The InChIKey is UCTXNDOBJCBFNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O6S/c1-30-18-6-4-14(9-16(18)22)23-21(27)13-3-2-8-25(11-13)32(28,29)15-5-7-19-17(10-15)24-20(26)12-31-19/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H,23,27)(H,24,26).

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

N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 479.94 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-1-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 46329301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).