tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C26H29F3N4O7S2 — CID 118187386

IUPACtert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCc1nc(S(=O)(=O)C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)[nH]c1C
InChIInChI=1S/C26H29F3N4O7S2/c1-15-16(2)31-23(30-15)41(35,36)14-19-13-33(42(37,38)20-8-6-7-17(11-20)26(27,28)29)21-12-18(9-10-22(21)39-19)32-24(34)40-25(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,30,31)(H,32,34)/t19-/m1/s1
InChIKeyOWWLMYDLKJRGBO-LJQANCHMSA-N
MW630.67 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118187386) has the molecular formula C26H29F3N4O7S2 and a molecular weight of 630.67 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118187386
Molecular FormulaC26H29F3N4O7S2
Molecular Weight630.67 g/mol
Exact Mass630.14
IUPAC Nametert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCc1nc(S(=O)(=O)C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)[nH]c1C
InChIInChI=1S/C26H29F3N4O7S2/c1-15-16(2)31-23(30-15)41(35,36)14-19-13-33(42(37,38)20-8-6-7-17(11-20)26(27,28)29)21-12-18(9-10-22(21)39-19)32-24(34)40-25(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,30,31)(H,32,34)/t19-/m1/s1
InChIKeyOWWLMYDLKJRGBO-LJQANCHMSA-N
XLogP4.82
TPSA147.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.67
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118187386) is tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is Cc1nc(S(=O)(=O)C[C@H]2CN(S(=O)(=O)c3cccc(C(F)(F)F)c3)c3cc(NC(=O)OC(C)(C)C)ccc3O2)[nH]c1C.
What is the InChIKey of tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is OWWLMYDLKJRGBO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H29F3N4O7S2/c1-15-16(2)31-23(30-15)41(35,36)14-19-13-33(42(37,38)20-8-6-7-17(11-20)26(27,28)29)21-12-18(9-10-22(21)39-19)32-24(34)40-25(3,4)5/h6-12,19H,13-14H2,1-5H3,(H,30,31)(H,32,34)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 630.67 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-2-[(4,5-dimethyl-1H-imidazol-2-yl)sulfonylmethyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118187386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).