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

C23H28FN3O6S — CID 138403291

IUPACtert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@@H]1Oc2ccc(NC(=O)OC(C)(C)C)cc2N(S(=O)(=O)c2ccc(F)cc2)[C@@H]1C
InChIInChI=1S/C23H28FN3O6S/c1-14-21(13-25-15(2)28)32-20-11-8-17(26-22(29)33-23(3,4)5)12-19(20)27(14)34(30,31)18-9-6-16(24)7-10-18/h6-12,14,21H,13H2,1-5H3,(H,25,28)(H,26,29)/t14-,21+/m1/s1
InChIKeyTUXIMODVUWCQSX-SZNDQCEHSA-N
MW493.56 g/mol
LogP3.65
Rot. Bonds5

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

tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 138403291) has the molecular formula C23H28FN3O6S and a molecular weight of 493.56 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID138403291
Molecular FormulaC23H28FN3O6S
Molecular Weight493.56 g/mol
Exact Mass493.17
IUPAC Nametert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NC[C@@H]1Oc2ccc(NC(=O)OC(C)(C)C)cc2N(S(=O)(=O)c2ccc(F)cc2)[C@@H]1C
InChIInChI=1S/C23H28FN3O6S/c1-14-21(13-25-15(2)28)32-20-11-8-17(26-22(29)33-23(3,4)5)12-19(20)27(14)34(30,31)18-9-6-16(24)7-10-18/h6-12,14,21H,13H2,1-5H3,(H,25,28)(H,26,29)/t14-,21+/m1/s1
InChIKeyTUXIMODVUWCQSX-SZNDQCEHSA-N
XLogP3.65
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate
CID 129168823
tert-butyl N-[(2R,3S)-2-(azidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181156
[(2S)-4-(4-fluorophenyl)sulfonyl-3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-fluorobenzenesulfonate;molecular hydrogen
CID 144873010
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-ethyl-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123637752
tert-butyl 2-[(2R,3S)-2-(acetamidomethyl)-3-ethyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]acetate
CID 157420262
(1,1,1-trifluoro-2-phenylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181077
tert-butyl N-[2-[2-(dimethylamino)-2-oxoethyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187332
[(2R)-3,3-dimethylbutan-2-yl] N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181097
tert-butyl N-[4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate;N-methylacetamide
CID 144873063
tert-butyl N-[2-(acetamidomethyl)-4-(3-cyano-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123337390
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 138403291) is tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NC[C@@H]1Oc2ccc(NC(=O)OC(C)(C)C)cc2N(S(=O)(=O)c2ccc(F)cc2)[C@@H]1C.
What is the InChIKey of tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is TUXIMODVUWCQSX-SZNDQCEHSA-N. The full InChI is InChI=1S/C23H28FN3O6S/c1-14-21(13-25-15(2)28)32-20-11-8-17(26-22(29)33-23(3,4)5)12-19(20)27(14)34(30,31)18-9-6-16(24)7-10-18/h6-12,14,21H,13H2,1-5H3,(H,25,28)(H,26,29)/t14-,21+/m1/s1.
What are the key properties of tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 493.56 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-3-methyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 138403291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).