[(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone

C24H31N3O4S — CID 100858174

About [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 100858174) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 100858174
• Molecular Formula: C24H31N3O4S
• Molecular Weight: 457.60 g/mol
• Exact Mass: 457.20
• IUPAC Name: [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CC[C@H](C)c1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1
• InChI: InChI=1S/C24H31N3O4S/c1-4-18(2)19-9-11-20(12-10-19)32(29,30)27-17-23(31-22-8-6-5-7-21(22)27)24(28)26-15-13-25(3)14-16-26/h5-12,18,23H,4,13-17H2,1-3H3/t18-,23-/m0/s1
• InChIKey: IHQCMEASNXPAQR-MBSDFSHPSA-N
• XLogP: 2.93
• TPSA: 70.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.60
LogP ≤ 5	2.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 100858174) is [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone is CC[C@H](C)c1ccc(S(=O)(=O)N2C[C@@H](C(=O)N3CCN(C)CC3)Oc3ccccc32)cc1.

What is the InChIKey of [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is IHQCMEASNXPAQR-MBSDFSHPSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-4-18(2)19-9-11-20(12-10-19)32(29,30)27-17-23(31-22-8-6-5-7-21(22)27)24(28)26-15-13-25(3)14-16-26/h5-12,18,23H,4,13-17H2,1-3H3/t18-,23-/m0/s1.

What are the key properties of [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone?

[(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 457.60 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 100858174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).