[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C19H20FN3O6S — CID 122614908

IUPAC[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(=O)NCCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C19H20FN3O6S/c1-12(24)21-9-8-15-11-23(30(27,28)16-5-2-13(20)3-6-16)17-10-14(22-19(25)26)4-7-18(17)29-15/h2-7,10,15,22H,8-9,11H2,1H3,(H,21,24)(H,25,26)
InChIKeyTYSKQMPYIOXSNO-UHFFFAOYSA-N
MW437.45 g/mol
LogP2.40
Rot. Bonds6

About [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122614908) has the molecular formula C19H20FN3O6S and a molecular weight of 437.45 g/mol. Its IUPAC name is [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122614908
Molecular FormulaC19H20FN3O6S
Molecular Weight437.45 g/mol
Exact Mass437.11
IUPAC Name[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCC(=O)NCCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1
InChIInChI=1S/C19H20FN3O6S/c1-12(24)21-9-8-15-11-23(30(27,28)16-5-2-13(20)3-6-16)17-10-14(22-19(25)26)4-7-18(17)29-15/h2-7,10,15,22H,8-9,11H2,1H3,(H,21,24)(H,25,26)
InChIKeyTYSKQMPYIOXSNO-UHFFFAOYSA-N
XLogP2.40
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615956
[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616133
[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-[(oxetane-3-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616072
[(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-[(cyclopropylsulfonylamino)methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164877
[4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616107
[(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
[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-(acetamidomethyl)-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118164910
(1,1,1-trifluoro-2-phenylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181077

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122614908) is [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CC(=O)NCCC1CN(S(=O)(=O)c2ccc(F)cc2)c2cc(NC(=O)O)ccc2O1.
What is the InChIKey of [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is TYSKQMPYIOXSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O6S/c1-12(24)21-9-8-15-11-23(30(27,28)16-5-2-13(20)3-6-16)17-10-14(22-19(25)26)4-7-18(17)29-15/h2-7,10,15,22H,8-9,11H2,1H3,(H,21,24)(H,25,26).
What are the key properties of [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 437.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122614908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).