(2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C22H25N3O5S — CID 92647076

About (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 92647076) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 92647076
• Molecular Formula: C22H25N3O5S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.15
• IUPAC Name: (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccccc21
• InChI: InChI=1S/C22H25N3O5S/c1-31(28,29)25-15-20(30-19-12-6-5-11-18(19)25)21(26)23-17-10-4-3-9-16(17)22(27)24-13-7-2-8-14-24/h3-6,9-12,20H,2,7-8,13-15H2,1H3,(H,23,26)/t20-/m0/s1
• InChIKey: RLZAMVJKAXYTCJ-FQEVSTJZSA-N
• XLogP: 2.48
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 92647076) is (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCCC2)Oc2ccccc21.

What is the InChIKey of (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is RLZAMVJKAXYTCJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-31(28,29)25-15-20(30-19-12-6-5-11-18(19)25)21(26)23-17-10-4-3-9-16(17)22(27)24-13-7-2-8-14-24/h3-6,9-12,20H,2,7-8,13-15H2,1H3,(H,23,26)/t20-/m0/s1.

What are the key properties of (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 443.53 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 92647076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).