[4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C21H19FN4O6S — CID 122615950

IUPAC[4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CNC(=O)c1ccc[nH]1)O2
InChIInChI=1S/C21H19FN4O6S/c22-13-3-6-16(7-4-13)33(30,31)26-12-15(11-24-20(27)17-2-1-9-23-17)32-19-8-5-14(10-18(19)26)25-21(28)29/h1-10,15,23,25H,11-12H2,(H,24,27)(H,28,29)
InChIKeyWBEPOAIUMMEULA-UHFFFAOYSA-N
MW474.47 g/mol
LogP2.63
Rot. Bonds6

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

[4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122615950) has the molecular formula C21H19FN4O6S and a molecular weight of 474.47 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122615950
Molecular FormulaC21H19FN4O6S
Molecular Weight474.47 g/mol
Exact Mass474.10
IUPAC Name[4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CNC(=O)c1ccc[nH]1)O2
InChIInChI=1S/C21H19FN4O6S/c22-13-3-6-16(7-4-13)33(30,31)26-12-15(11-24-20(27)17-2-1-9-23-17)32-19-8-5-14(10-18(19)26)25-21(28)29/h1-10,15,23,25H,11-12H2,(H,24,27)(H,28,29)
InChIKeyWBEPOAIUMMEULA-UHFFFAOYSA-N
XLogP2.63
TPSA140.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.47
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 16018604
CID 16018604
CID 118180962
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CID 118180979
CID 118180979
CID 17416116
CID 17416116
CID 16017855
CID 16017855
CID 122615916
CID 122615916
CID 122615977
CID 122615977
CID 122615995
CID 122615995
CID 122616074
CID 122616074
CID 123702230
CID 123702230
CID 123854751
CID 123854751
CID 124106318
CID 124106318

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122615950) is [4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is O=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)CC(CNC(=O)c1ccc[nH]1)O2.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is WBEPOAIUMMEULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O6S/c22-13-3-6-16(7-4-13)33(30,31)26-12-15(11-24-20(27)17-2-1-9-23-17)32-19-8-5-14(10-18(19)26)25-21(28)29/h1-10,15,23,25H,11-12H2,(H,24,27)(H,28,29).
What are the key properties of [4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 474.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122615950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).