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

C26H26FN3O8S2 — CID 122615956

IUPAC[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)O)ccc3O2)cc1
InChIInChI=1S/C26H26FN3O8S2/c1-2-39(34,35)21-8-3-17(4-9-21)13-25(31)28-15-20-16-30(40(36,37)22-10-5-18(27)6-11-22)23-14-19(29-26(32)33)7-12-24(23)38-20/h3-12,14,20,29H,2,13,15-16H2,1H3,(H,28,31)(H,32,33)
InChIKeyGJLAXJYHENIHMW-UHFFFAOYSA-N
MW591.64 g/mol
LogP3.02
Rot. Bonds9

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

[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122615956) has the molecular formula C26H26FN3O8S2 and a molecular weight of 591.64 g/mol. Its IUPAC name is [2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122615956
Molecular FormulaC26H26FN3O8S2
Molecular Weight591.64 g/mol
Exact Mass591.11
IUPAC Name[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)O)ccc3O2)cc1
InChIInChI=1S/C26H26FN3O8S2/c1-2-39(34,35)21-8-3-17(4-9-21)13-25(31)28-15-20-16-30(40(36,37)22-10-5-18(27)6-11-22)23-14-19(29-26(32)33)7-12-24(23)38-20/h3-12,14,20,29H,2,13,15-16H2,1H3,(H,28,31)(H,32,33)
InChIKeyGJLAXJYHENIHMW-UHFFFAOYSA-N
XLogP3.02
TPSA159.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.64
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[(4-ethylsulfonylbenzoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615892
[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615954
[4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616107
[4-(4-fluorophenyl)sulfonyl-2-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616072
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908
[(2S)-2-[[(2-amino-3,3,3-trifluoro-2-methylpropanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616245
[2-[[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615879
[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616133
[2-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164877
[(2S)-2-[[(2-amino-3,3,3-trifluoropropanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616162
N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
CID 69283018
[4-(4-fluorophenyl)sulfonyl-2-[(pyridin-3-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615977

Frequently Asked Questions

What is the IUPAC name of [2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122615956) is [2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CCS(=O)(=O)c1ccc(CC(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)O)ccc3O2)cc1.
What is the InChIKey of [2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is GJLAXJYHENIHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O8S2/c1-2-39(34,35)21-8-3-17(4-9-21)13-25(31)28-15-20-16-30(40(36,37)22-10-5-18(27)6-11-22)23-14-19(29-26(32)33)7-12-24(23)38-20/h3-12,14,20,29H,2,13,15-16H2,1H3,(H,28,31)(H,32,33).
What are the key properties of [2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 591.64 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122615956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).