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

C23H28FN3O7S — CID 118180884

IUPACtert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C)cc32)ccc1F
InChIInChI=1S/C23H28FN3O7S/c1-14(28)25-12-16-13-27(35(30,31)17-7-8-18(24)21(11-17)32-5)19-10-15(6-9-20(19)33-16)26-22(29)34-23(2,3)4/h6-11,16H,12-13H2,1-5H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyURKCLFVOEBBQIN-INIZCTEOSA-N
MW509.56 g/mol
LogP3.27
Rot. Bonds6

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

tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180884) has the molecular formula C23H28FN3O7S and a molecular weight of 509.56 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180884
Molecular FormulaC23H28FN3O7S
Molecular Weight509.56 g/mol
Exact Mass509.16
IUPAC Nametert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C)cc32)ccc1F
InChIInChI=1S/C23H28FN3O7S/c1-14(28)25-12-16-13-27(35(30,31)17-7-8-18(24)21(11-17)32-5)19-10-15(6-9-20(19)33-16)26-22(29)34-23(2,3)4/h6-11,16H,12-13H2,1-5H3,(H,25,28)(H,26,29)/t16-/m0/s1
InChIKeyURKCLFVOEBBQIN-INIZCTEOSA-N
XLogP3.27
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.56
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180884) is tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is COc1cc(S(=O)(=O)N2C[C@H](CNC(C)=O)Oc3ccc(NC(=O)OC(C)(C)C)cc32)ccc1F.
What is the InChIKey of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is URKCLFVOEBBQIN-INIZCTEOSA-N. The full InChI is InChI=1S/C23H28FN3O7S/c1-14(28)25-12-16-13-27(35(30,31)17-7-8-18(24)21(11-17)32-5)19-10-15(6-9-20(19)33-16)26-22(29)34-23(2,3)4/h6-11,16H,12-13H2,1-5H3,(H,25,28)(H,26,29)/t16-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 509.56 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-(acetamidomethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).