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

C22H25FN4O6S — CID 122615954

IUPAC[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCN(C)C1(C(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)O)ccc3O2)CC1
InChIInChI=1S/C22H25FN4O6S/c1-26(2)22(9-10-22)20(28)24-12-16-13-27(34(31,32)17-6-3-14(23)4-7-17)18-11-15(25-21(29)30)5-8-19(18)33-16/h3-8,11,16,25H,9-10,12-13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyDDZODSACAZBDFP-UHFFFAOYSA-N
MW492.53 g/mol
LogP2.08
Rot. Bonds7

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

[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 122615954) has the molecular formula C22H25FN4O6S and a molecular weight of 492.53 g/mol. Its IUPAC name is [2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

Compound Name[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
PubChem CID122615954
Molecular FormulaC22H25FN4O6S
Molecular Weight492.53 g/mol
Exact Mass492.15
IUPAC Name[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
SMILESCN(C)C1(C(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)O)ccc3O2)CC1
InChIInChI=1S/C22H25FN4O6S/c1-26(2)22(9-10-22)20(28)24-12-16-13-27(34(31,32)17-6-3-14(23)4-7-17)18-11-15(25-21(29)30)5-8-19(18)33-16/h3-8,11,16,25H,9-10,12-13H2,1-2H3,(H,24,28)(H,29,30)
InChIKeyDDZODSACAZBDFP-UHFFFAOYSA-N
XLogP2.08
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[[2-(4-ethylsulfonylphenyl)acetyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615956
[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-[[(4-ethylsulfonylbenzoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615892
[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616133
[4-(4-fluorophenyl)sulfonyl-2-[(furan-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122616107
[2-(2-acetamidoethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122614908
[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
[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
[4-(4-fluorophenyl)sulfonyl-2-[(pyridin-3-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 122615977
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylcyclopentanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180670

Frequently Asked Questions

What is the IUPAC name of [2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The IUPAC name of [2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 122615954) is [2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.
What is the SMILES notation for [2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The canonical SMILES for [2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CN(C)C1(C(=O)NCC2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)O)ccc3O2)CC1.
What is the InChIKey of [2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
The InChIKey is DDZODSACAZBDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O6S/c1-26(2)22(9-10-22)20(28)24-12-16-13-27(34(31,32)17-6-3-14(23)4-7-17)18-11-15(25-21(29)30)5-8-19(18)33-16/h3-8,11,16,25H,9-10,12-13H2,1-2H3,(H,24,28)(H,29,30).
What are the key properties of [2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?
[2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 492.53 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[1-(dimethylamino)cyclopropanecarbonyl]amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 122615954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).