(3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide

C21H21ClFN3O5S — CID 93053260

About (3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide

(3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (PubChem CID 93053260) has the molecular formula C21H21ClFN3O5S and a molecular weight of 481.93 g/mol. Its IUPAC name is (3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
• PubChem CID: 93053260
• Molecular Formula: C21H21ClFN3O5S
• Molecular Weight: 481.93 g/mol
• Exact Mass: 481.09
• IUPAC Name: (3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
• SMILES: Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)C1)OCC(=O)N2
• InChI: InChI=1S/C21H21ClFN3O5S/c1-12-7-17-18(31-11-20(27)25-17)9-19(12)32(29,30)26-6-2-3-13(10-26)21(28)24-14-4-5-16(23)15(22)8-14/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,24,28)(H,25,27)/t13-/m1/s1
• InChIKey: KBXTYCDNUDVTHT-CYBMUJFWSA-N
• XLogP: 3.16
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.93
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide (CID 93053260) is (3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide.

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

The canonical SMILES for (3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc3ccc(F)c(Cl)c3)C1)OCC(=O)N2.

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

The InChIKey is KBXTYCDNUDVTHT-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClFN3O5S/c1-12-7-17-18(31-11-20(27)25-17)9-19(12)32(29,30)26-6-2-3-13(10-26)21(28)24-14-4-5-16(23)15(22)8-14/h4-5,7-9,13H,2-3,6,10-11H2,1H3,(H,24,28)(H,25,27)/t13-/m1/s1.

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

(3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide has a molecular weight of 481.93 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-(3-chloro-4-fluorophenyl)-1-[(6-methyl-3-oxo-4H-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 93053260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).