N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine

C18H20F2N2O4S — CID 123895832

IUPACN-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCCNc1cc2c(cc1F)OC(COC)CN2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2O4S/c1-3-21-16-9-17-18(8-15(16)20)26-13(11-25-2)10-22(17)27(23,24)14-6-4-12(19)5-7-14/h4-9,13,21H,3,10-11H2,1-2H3
InChIKeyMDKMTBXBZAPIEL-UHFFFAOYSA-N
MW398.43 g/mol
LogP3.00
Rot. Bonds6

About N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine

N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine (PubChem CID 123895832) has the molecular formula C18H20F2N2O4S and a molecular weight of 398.43 g/mol. Its IUPAC name is N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine.

Molecular Properties

Compound NameN-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
PubChem CID123895832
Molecular FormulaC18H20F2N2O4S
Molecular Weight398.43 g/mol
Exact Mass398.11
IUPAC NameN-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine
SMILESCCNc1cc2c(cc1F)OC(COC)CN2S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C18H20F2N2O4S/c1-3-21-16-9-17-18(8-15(16)20)26-13(11-25-2)10-22(17)27(23,24)14-6-4-12(19)5-7-14/h4-9,13,21H,3,10-11H2,1-2H3
InChIKeyMDKMTBXBZAPIEL-UHFFFAOYSA-N
XLogP3.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(ethoxymethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-2,6-difluorobenzamide
CID 69282993
2,6-dichloro-N-[4-(4-chlorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 69282410
N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
CID 122616096
tert-butyl N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187600
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123280904
[(2R)-6-[(2-chloro-6-fluorobenzoyl)amino]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl methanesulfonate
CID 86713536
tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate
CID 69092215
tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187332
3-[[4-(4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-4-methylbenzenesulfonic acid
CID 118163496
2-chloro-6-fluoro-N-[(2R)-7-fluoro-2-(hydroxymethyl)-4-[(6-methoxy-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]benzamide
CID 90085840
2-fluoro-N-[4-(4-fluorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-6-methylbenzamide
CID 77406841
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine?
The IUPAC name of N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine (CID 123895832) is N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine.
What is the SMILES notation for N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine?
The canonical SMILES for N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine is CCNc1cc2c(cc1F)OC(COC)CN2S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine?
The InChIKey is MDKMTBXBZAPIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O4S/c1-3-21-16-9-17-18(8-15(16)20)26-13(11-25-2)10-22(17)27(23,24)14-6-4-12(19)5-7-14/h4-9,13,21H,3,10-11H2,1-2H3.
What are the key properties of N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine?
N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine has a molecular weight of 398.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-fluoro-4-(4-fluorophenyl)sulfonyl-2-(methoxymethyl)-2,3-dihydro-1,4-benzoxazin-6-amine is sourced from PubChem (CID 123895832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).