[4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C21H20FN5O6S — CID 122615916

IUPAC[4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCc1[nH]cnc1C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C21H20FN5O6S/c1-12-19(25-11-24-12)20(28)23-9-15-10-27(34(31,32)16-5-2-13(22)3-6-16)17-8-14(26-21(29)30)4-7-18(17)33-15/h2-8,11,15,26H,9-10H2,1H3,(H,23,28)(H,24,25)(H,29,30)
InChIKeyWBSYPFUNRMKZCC-UHFFFAOYSA-N
MW489.49 g/mol
LogP2.33
Rot. Bonds6

About [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122615916) has the molecular formula C21H20FN5O6S and a molecular weight of 489.49 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122615916
Molecular FormulaC21H20FN5O6S
Molecular Weight489.49 g/mol
Exact Mass489.11
IUPAC Name[4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCc1[nH]cnc1C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C21H20FN5O6S/c1-12-19(25-11-24-12)20(28)23-9-15-10-27(34(31,32)16-5-2-13(22)3-6-16)17-8-14(26-21(29)30)4-7-18(17)33-15/h2-8,11,15,26H,9-10H2,1H3,(H,23,28)(H,24,25)(H,29,30)
InChIKeyWBSYPFUNRMKZCC-UHFFFAOYSA-N
XLogP2.33
TPSA153.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

CID 118180963
CID 118180963
CID 118180982
CID 118180982
CID 118180985
CID 118180985
CID 118181035
CID 118181035
CID 122627533
CID 122627533
CID 122615950
CID 122615950
CID 122615987
CID 122615987
CID 122616040
CID 122616040
CID 122616074
CID 122616074
CID 122616112
CID 122616112
CID 122616173
CID 122616173
CID 123142176
CID 123142176

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122615916) is [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is Cc1[nH]cnc1C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is WBSYPFUNRMKZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O6S/c1-12-19(25-11-24-12)20(28)23-9-15-10-27(34(31,32)16-5-2-13(22)3-6-16)17-8-14(26-21(29)30)4-7-18(17)33-15/h2-8,11,15,26H,9-10H2,1H3,(H,23,28)(H,24,25)(H,29,30).
What are the key properties of [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 489.49 g/mol, XLogP of 2.33, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-2-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122615916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).