(1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C20H21FN2O5S — CID 144873028

About (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 144873028) has the molecular formula C20H21FN2O5S and a molecular weight of 420.46 g/mol. Its IUPAC name is (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• PubChem CID: 144873028
• Molecular Formula: C20H21FN2O5S
• Molecular Weight: 420.46 g/mol
• Exact Mass: 420.12
• IUPAC Name: (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
• SMILES: CC1(OC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCO3)CCC1
• InChI: InChI=1S/C20H21FN2O5S/c1-20(9-2-10-20)28-19(24)22-15-5-8-18-17(13-15)23(11-12-27-18)29(25,26)16-6-3-14(21)4-7-16/h3-8,13H,2,9-12H2,1H3,(H,22,24)
• InChIKey: WLBCPDCUYPKVKP-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.46
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The IUPAC name of (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 144873028) is (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

What is the SMILES notation for (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The canonical SMILES for (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC1(OC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(F)cc2)CCO3)CCC1.

What is the InChIKey of (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

The InChIKey is WLBCPDCUYPKVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O5S/c1-20(9-2-10-20)28-19(24)22-15-5-8-18-17(13-15)23(11-12-27-18)29(25,26)16-6-3-14(21)4-7-16/h3-8,13H,2,9-12H2,1H3,(H,22,24).

What are the key properties of (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?

(1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 420.46 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclobutyl) N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 144873028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).