tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate

C20H22FN3O7S — CID 69092215

IUPACtert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C20H22FN3O7S/c1-20(2,3)31-19(25)22-11-15-12-23(32(28,29)16-7-4-13(21)5-8-16)17-10-14(24(26)27)6-9-18(17)30-15/h4-10,15H,11-12H2,1-3H3,(H,22,25)
InChIKeyBGOYWKBMZXXPCW-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.21
Rot. Bonds5

About tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate

tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate (PubChem CID 69092215) has the molecular formula C20H22FN3O7S and a molecular weight of 467.48 g/mol. Its IUPAC name is tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate
PubChem CID69092215
Molecular FormulaC20H22FN3O7S
Molecular Weight467.48 g/mol
Exact Mass467.12
IUPAC Nametert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc2O1
InChIInChI=1S/C20H22FN3O7S/c1-20(2,3)31-19(25)22-11-15-12-23(32(28,29)16-7-4-13(21)5-8-16)17-10-14(24(26)27)6-9-18(17)30-15/h4-10,15H,11-12H2,1-3H3,(H,22,25)
InChIKeyBGOYWKBMZXXPCW-UHFFFAOYSA-N
XLogP3.21
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
N-[[6-amino-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]acetamide
CID 122616096
tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123337390
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(trifluoromethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180698
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2-[(2-oxopyrrolidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123280904
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
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylcyclopentanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180670
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180898
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180668
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 140747569
[(2S)-2-[(tert-butylcarbamoylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamic acid
CID 139509760

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate (CID 69092215) is tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc([N+](=O)[O-])ccc2O1.
What is the InChIKey of tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate?
The InChIKey is BGOYWKBMZXXPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O7S/c1-20(2,3)31-19(25)22-11-15-12-23(32(28,29)16-7-4-13(21)5-8-16)17-10-14(24(26)27)6-9-18(17)30-15/h4-10,15H,11-12H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate?
tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate has a molecular weight of 467.48 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate is sourced from PubChem (CID 69092215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).