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

C20H17ClFN5O6S — CID 122616040

IUPAC[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)CC(CNC(=O)c1ncc[nH]1)O2
InChIInChI=1S/C20H17ClFN5O6S/c21-14-8-13(2-3-15(14)22)34(31,32)27-10-12(9-25-19(28)18-23-5-6-24-18)33-17-4-1-11(7-16(17)27)26-20(29)30/h1-8,12,26H,9-10H2,(H,23,24)(H,25,28)(H,29,30)
InChIKeyIIUVFALKYBMZNT-UHFFFAOYSA-N
MW509.90 g/mol
LogP2.68
Rot. Bonds6

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

[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122616040) has the molecular formula C20H17ClFN5O6S and a molecular weight of 509.90 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122616040
Molecular FormulaC20H17ClFN5O6S
Molecular Weight509.90 g/mol
Exact Mass509.06
IUPAC Name[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESO=C(O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)c(Cl)c1)CC(CNC(=O)c1ncc[nH]1)O2
InChIInChI=1S/C20H17ClFN5O6S/c21-14-8-13(2-3-15(14)22)34(31,32)27-10-12(9-25-19(28)18-23-5-6-24-18)33-17-4-1-11(7-16(17)27)26-20(29)30/h1-8,12,26H,9-10H2,(H,23,24)(H,25,28)(H,29,30)
InChIKeyIIUVFALKYBMZNT-UHFFFAOYSA-N
XLogP2.68
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122616040) is [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-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)c(Cl)c1)CC(CNC(=O)c1ncc[nH]1)O2.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is IIUVFALKYBMZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O6S/c21-14-8-13(2-3-15(14)22)34(31,32)27-10-12(9-25-19(28)18-23-5-6-24-18)33-17-4-1-11(7-16(17)27)26-20(29)30/h1-8,12,26H,9-10H2,(H,23,24)(H,25,28)(H,29,30).
What are the key properties of [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 509.90 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122616040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).