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

C23H28FN3O6S — CID 118187332

IUPACtert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCN(C)C(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H28FN3O6S/c1-23(2,3)33-22(29)25-16-8-11-20-19(12-16)27(14-17(32-20)13-21(28)26(4)5)34(30,31)18-9-6-15(24)7-10-18/h6-12,17H,13-14H2,1-5H3,(H,25,29)
InChIKeyCGNDHUOSKSAYMS-UHFFFAOYSA-N
MW493.56 g/mol
LogP3.61
Rot. Bonds5

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

tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187332) has the molecular formula C23H28FN3O6S and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118187332
Molecular FormulaC23H28FN3O6S
Molecular Weight493.56 g/mol
Exact Mass493.17
IUPAC Nametert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCN(C)C(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1
InChIInChI=1S/C23H28FN3O6S/c1-23(2,3)33-22(29)25-16-8-11-20-19(12-16)27(14-17(32-20)13-21(28)26(4)5)34(30,31)18-9-6-15(24)7-10-18/h6-12,17H,13-14H2,1-5H3,(H,25,29)
InChIKeyCGNDHUOSKSAYMS-UHFFFAOYSA-N
XLogP3.61
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123156641
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
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-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 118187318
2-[4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 122614774
(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
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187509
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187295
2-[(2S)-4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 118187326
2-[4-(3-chlorophenyl)sulfonyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]acetic acid
CID 122615026
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123445082

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187332) is tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CN(C)C(=O)CC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)OC(C)(C)C)ccc2O1.
What is the InChIKey of tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is CGNDHUOSKSAYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O6S/c1-23(2,3)33-22(29)25-16-8-11-20-19(12-16)27(14-17(32-20)13-21(28)26(4)5)34(30,31)18-9-6-15(24)7-10-18/h6-12,17H,13-14H2,1-5H3,(H,25,29).
What are the key properties of tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 493.56 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).