N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide

C18H17FN2O4S — CID 66789556

IUPACN-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC1(CCC1)C(=O)N2c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O4S/c1-26(23,24)20-13-5-8-15-16(11-13)25-18(9-2-10-18)17(22)21(15)14-6-3-12(19)4-7-14/h3-8,11,20H,2,9-10H2,1H3
InChIKeyUMCADXBBKQPBAP-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.18
Rot. Bonds3

About N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide

N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide (PubChem CID 66789556) has the molecular formula C18H17FN2O4S and a molecular weight of 376.41 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide
PubChem CID66789556
Molecular FormulaC18H17FN2O4S
Molecular Weight376.41 g/mol
Exact Mass376.09
IUPAC NameN-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2c(c1)OC1(CCC1)C(=O)N2c1ccc(F)cc1
InChIInChI=1S/C18H17FN2O4S/c1-26(23,24)20-13-5-8-15-16(11-13)25-18(9-2-10-18)17(22)21(15)14-6-3-12(19)4-7-14/h3-8,11,20H,2,9-10H2,1H3
InChIKeyUMCADXBBKQPBAP-UHFFFAOYSA-N
XLogP3.18
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide (CID 66789556) is N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2c(c1)OC1(CCC1)C(=O)N2c1ccc(F)cc1.
What is the InChIKey of N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide?
The InChIKey is UMCADXBBKQPBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4S/c1-26(23,24)20-13-5-8-15-16(11-13)25-18(9-2-10-18)17(22)21(15)14-6-3-12(19)4-7-14/h3-8,11,20H,2,9-10H2,1H3.
What are the key properties of N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide?
N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide has a molecular weight of 376.41 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-3-oxospiro[1,4-benzoxazine-2,1'-cyclobutane]-7-yl]methanesulfonamide is sourced from PubChem (CID 66789556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).