(3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

C22H24BrN3O5S — CID 98697709

About (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide

(3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (PubChem CID 98697709) has the molecular formula C22H24BrN3O5S and a molecular weight of 522.42 g/mol. Its IUPAC name is (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
• PubChem CID: 98697709
• Molecular Formula: C22H24BrN3O5S
• Molecular Weight: 522.42 g/mol
• Exact Mass: 521.06
• IUPAC Name: (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide
• SMILES: Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc3cccc(Br)c3)C1)O[C@@H](C)C(=O)N2
• InChI: InChI=1S/C22H24BrN3O5S/c1-13-9-18-19(31-14(2)21(27)25-18)11-20(13)32(29,30)26-8-4-5-15(12-26)22(28)24-17-7-3-6-16(23)10-17/h3,6-7,9-11,14-15H,4-5,8,12H2,1-2H3,(H,24,28)(H,25,27)/t14-,15-/m0/s1
• InChIKey: USORLUOKPHEXSH-GJZGRUSLSA-N
• XLogP: 3.52
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.42
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide (CID 98697709) is (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc3cccc(Br)c3)C1)O[C@@H](C)C(=O)N2.

What is the InChIKey of (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

The InChIKey is USORLUOKPHEXSH-GJZGRUSLSA-N. The full InChI is InChI=1S/C22H24BrN3O5S/c1-13-9-18-19(31-14(2)21(27)25-18)11-20(13)32(29,30)26-8-4-5-15(12-26)22(28)24-17-7-3-6-16(23)10-17/h3,6-7,9-11,14-15H,4-5,8,12H2,1-2H3,(H,24,28)(H,25,27)/t14-,15-/m0/s1.

What are the key properties of (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide?

(3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide has a molecular weight of 522.42 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-(3-bromophenyl)-1-[[(2S)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxamide is sourced from PubChem (CID 98697709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).