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

C22H21FN4O6S — CID 122615995

IUPAC[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCn1cccc1C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C22H21FN4O6S/c1-26-10-2-3-18(26)21(28)24-12-16-13-27(34(31,32)17-7-4-14(23)5-8-17)19-11-15(25-22(29)30)6-9-20(19)33-16/h2-11,16,25H,12-13H2,1H3,(H,24,28)(H,29,30)
InChIKeyNDPVNACMZNWJIE-UHFFFAOYSA-N
MW488.50 g/mol
LogP2.64
Rot. Bonds6

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

[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122615995) has the molecular formula C22H21FN4O6S and a molecular weight of 488.50 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122615995
Molecular FormulaC22H21FN4O6S
Molecular Weight488.50 g/mol
Exact Mass488.12
IUPAC Name[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCn1cccc1C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C22H21FN4O6S/c1-26-10-2-3-18(26)21(28)24-12-16-13-27(34(31,32)17-7-4-14(23)5-8-17)19-11-15(25-22(29)30)6-9-20(19)33-16/h2-11,16,25H,12-13H2,1H3,(H,24,28)(H,29,30)
InChIKeyNDPVNACMZNWJIE-UHFFFAOYSA-N
XLogP2.64
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122615995) is [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is Cn1cccc1C(=O)NCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is NDPVNACMZNWJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O6S/c1-26-10-2-3-18(26)21(28)24-12-16-13-27(34(31,32)17-7-4-14(23)5-8-17)19-11-15(25-22(29)30)6-9-20(19)33-16/h2-11,16,25H,12-13H2,1H3,(H,24,28)(H,29,30).
What are the key properties of [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 488.50 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-2-[[(1-methylpyrrole-2-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122615995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).