[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C21H19F3N4O5S — CID 118163672

IUPAC[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCn1ccnc1CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C21H19F3N4O5S/c1-27-8-7-25-19(27)11-15-12-28(17-10-14(26-20(29)30)5-6-18(17)33-15)34(31,32)16-4-2-3-13(9-16)21(22,23)24/h2-10,15,26H,11-12H2,1H3,(H,29,30)
InChIKeyDDCILLKEZOSFRO-UHFFFAOYSA-N
MW496.47 g/mol
LogP3.73
Rot. Bonds5

About [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118163672) has the molecular formula C21H19F3N4O5S and a molecular weight of 496.47 g/mol. Its IUPAC name is [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID118163672
Molecular FormulaC21H19F3N4O5S
Molecular Weight496.47 g/mol
Exact Mass496.10
IUPAC Name[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCn1ccnc1CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C21H19F3N4O5S/c1-27-8-7-25-19(27)11-15-12-28(17-10-14(26-20(29)30)5-6-18(17)33-15)34(31,32)16-4-2-3-13(9-16)21(22,23)24/h2-10,15,26H,11-12H2,1H3,(H,29,30)
InChIKeyDDCILLKEZOSFRO-UHFFFAOYSA-N
XLogP3.73
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118163672) is [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is Cn1ccnc1CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)O)ccc2O1.
What is the InChIKey of [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is DDCILLKEZOSFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O5S/c1-27-8-7-25-19(27)11-15-12-28(17-10-14(26-20(29)30)5-6-18(17)33-15)34(31,32)16-4-2-3-13(9-16)21(22,23)24/h2-10,15,26H,11-12H2,1H3,(H,29,30).
What are the key properties of [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 496.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-methylimidazol-2-yl)methyl]-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118163672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).