[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C23H25ClFN3O7S — CID 122615958

About [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122615958) has the molecular formula C23H25ClFN3O7S and a molecular weight of 541.99 g/mol. Its IUPAC name is [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 122615958
• Molecular Formula: C23H25ClFN3O7S
• Molecular Weight: 541.99 g/mol
• Exact Mass: 541.11
• IUPAC Name: [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CC1(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(NC(=O)O)ccc3O2)CCCCO1
• InChI: InChI=1S/C23H25ClFN3O7S/c1-23(8-2-3-9-34-23)21(29)26-12-15-13-28(36(32,33)16-5-6-18(25)17(24)11-16)19-10-14(27-22(30)31)4-7-20(19)35-15/h4-7,10-11,15,27H,2-3,8-9,12-13H2,1H3,(H,26,29)(H,30,31)/t15-,23?/m0/s1
• InChIKey: GRUGMJYFNDETTI-NGMICRHFSA-N
• XLogP: 3.60
• TPSA: 134.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.99
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122615958) is [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC1(C(=O)NC[C@H]2CN(S(=O)(=O)c3ccc(F)c(Cl)c3)c3cc(NC(=O)O)ccc3O2)CCCCO1.

What is the InChIKey of [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is GRUGMJYFNDETTI-NGMICRHFSA-N. The full InChI is InChI=1S/C23H25ClFN3O7S/c1-23(8-2-3-9-34-23)21(29)26-12-15-13-28(36(32,33)16-5-6-18(25)17(24)11-16)19-10-14(27-22(30)31)4-7-20(19)35-15/h4-7,10-11,15,27H,2-3,8-9,12-13H2,1H3,(H,26,29)(H,30,31)/t15-,23?/m0/s1.

What are the key properties of [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 541.99 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(2-methyloxane-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122615958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).