methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane

C22H28N2O4S — CID 161459272

About methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane

methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane (PubChem CID 161459272) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane.

Molecular Properties

• Compound Name: methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
• PubChem CID: 161459272
• Molecular Formula: C22H28N2O4S
• Molecular Weight: 416.54 g/mol
• Exact Mass: 416.18
• IUPAC Name: methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane
• SMILES: COC(=O)c1ccc2c(c1)OC[C@H](C(C)C)N(C(=O)Nc1ccc(C)cc1)C2.S
• InChI: InChI=1S/C22H26N2O4.H2S/c1-14(2)19-13-28-20-11-16(21(25)27-4)7-8-17(20)12-24(19)22(26)23-18-9-5-15(3)6-10-18;/h5-11,14,19H,12-13H2,1-4H3,(H,23,26);1H2/t19-;/m1./s1
• InChIKey: WBOSUNZBRBVEJK-FSRHSHDFSA-N
• XLogP: 4.35
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.54
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?

The IUPAC name of methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane (CID 161459272) is methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane.

What is the SMILES notation for methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?

The canonical SMILES for methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane is COC(=O)c1ccc2c(c1)OC[C@H](C(C)C)N(C(=O)Nc1ccc(C)cc1)C2.S.

What is the InChIKey of methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?

The InChIKey is WBOSUNZBRBVEJK-FSRHSHDFSA-N. The full InChI is InChI=1S/C22H26N2O4.H2S/c1-14(2)19-13-28-20-11-16(21(25)27-4)7-8-17(20)12-24(19)22(26)23-18-9-5-15(3)6-10-18;/h5-11,14,19H,12-13H2,1-4H3,(H,23,26);1H2/t19-;/m1./s1.

What are the key properties of methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane?

methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane has a molecular weight of 416.54 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(4-methylphenyl)carbamoyl]-3-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine-8-carboxylate;sulfane is sourced from PubChem (CID 161459272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).