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

C20H20FN5O7S2 — CID 122616173

IUPAC[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCn1cnc(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)O)ccc3O2)c1
InChIInChI=1S/C20H20FN5O7S2/c1-25-11-19(22-12-25)34(29,30)23-9-15-10-26(35(31,32)16-5-2-13(21)3-6-16)17-8-14(24-20(27)28)4-7-18(17)33-15/h2-8,11-12,15,23-24H,9-10H2,1H3,(H,27,28)
InChIKeyYLRDNMZGOKJIJH-UHFFFAOYSA-N
MW525.54 g/mol
LogP1.58
Rot. Bonds7

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

[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122616173) has the molecular formula C20H20FN5O7S2 and a molecular weight of 525.54 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122616173
Molecular FormulaC20H20FN5O7S2
Molecular Weight525.54 g/mol
Exact Mass525.08
IUPAC Name[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCn1cnc(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)O)ccc3O2)c1
InChIInChI=1S/C20H20FN5O7S2/c1-25-11-19(22-12-25)34(29,30)23-9-15-10-26(35(31,32)16-5-2-13(21)3-6-16)17-8-14(24-20(27)28)4-7-18(17)33-15/h2-8,11-12,15,23-24H,9-10H2,1H3,(H,27,28)
InChIKeyYLRDNMZGOKJIJH-UHFFFAOYSA-N
XLogP1.58
TPSA159.93 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122616173) is [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is Cn1cnc(S(=O)(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)O)ccc3O2)c1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is YLRDNMZGOKJIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O7S2/c1-25-11-19(22-12-25)34(29,30)23-9-15-10-26(35(31,32)16-5-2-13(21)3-6-16)17-8-14(24-20(27)28)4-7-18(17)33-15/h2-8,11-12,15,23-24H,9-10H2,1H3,(H,27,28).
What are the key properties of [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 525.54 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylimidazol-4-yl)sulfonylamino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122616173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).