3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile

C29H21FN6O10S2 — CID 158286386

IUPAC3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@H](CO)Oc3ccc([N+](=O)[O-])cc32)c1.N#Cc1cccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C16H13N3O6S.C13H8FN3O4S/c17-8-11-2-1-3-14(6-11)26(23,24)18-9-13(10-20)25-16-5-4-12(19(21)22)7-15(16)18;14-12-5-4-10(17(18)19)7-13(12)16-22(20,21)11-3-1-2-9(6-11)8-15/h1-7,13,20H,9-10H2;1-7,16H/t13-;/m1./s1
InChIKeyGKVGOMNEYOJUIG-BTQNPOSSSA-N
MW696.65 g/mol
LogP3.82
Rot. Bonds8

About 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile

3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile (PubChem CID 158286386) has the molecular formula C29H21FN6O10S2 and a molecular weight of 696.65 g/mol. Its IUPAC name is 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile
PubChem CID158286386
Molecular FormulaC29H21FN6O10S2
Molecular Weight696.65 g/mol
Exact Mass696.07
IUPAC Name3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)N2C[C@H](CO)Oc3ccc([N+](=O)[O-])cc32)c1.N#Cc1cccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2F)c1
InChIInChI=1S/C16H13N3O6S.C13H8FN3O4S/c17-8-11-2-1-3-14(6-11)26(23,24)18-9-13(10-20)25-16-5-4-12(19(21)22)7-15(16)18;14-12-5-4-10(17(18)19)7-13(12)16-22(20,21)11-3-1-2-9(6-11)8-15/h1-7,13,20H,9-10H2;1-7,16H/t13-;/m1./s1
InChIKeyGKVGOMNEYOJUIG-BTQNPOSSSA-N
XLogP3.82
TPSA246.87 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.65
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-4-(3-cyanophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]-2-(4-fluorophenyl)acetamide
CID 90085844
[4-(3-cyanophenyl)sulfonyl-2-[(dimethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
CID 118163337
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
tert-butyl N-[[4-(4-fluorophenyl)sulfonyl-6-nitro-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]carbamate
CID 69092215
3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 62815564
3-(azepan-1-ylsulfonyl)-N-(2-fluoro-5-nitrophenyl)benzamide
CID 2370710
[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol;[(2S)-6-fluoro-4-methyl-2,3-dihydro-1,4-benzoxazin-2-yl]methyl 4-nitrobenzenesulfonate
CID 87940237
[(2R)-5-methyl-6-nitro-4-[3-(trifluoromethyl)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazin-2-yl]methanol
CID 118163270
4-tert-butyl-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide
CID 22774500
3-cyano-N-(2,3-difluorophenyl)benzenesulfonamide
CID 47336983
2-(4-chlorophenyl)-N-[(2S)-4-(4-chlorophenyl)sulfonyl-2-(hydroxymethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]acetamide
CID 69283020
3-cyano-N-[2-(4-nitroanilino)ethyl]benzenesulfonamide
CID 27665722

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile?
The IUPAC name of 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile (CID 158286386) is 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile?
The canonical SMILES for 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)N2C[C@H](CO)Oc3ccc([N+](=O)[O-])cc32)c1.N#Cc1cccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2F)c1.
What is the InChIKey of 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile?
The InChIKey is GKVGOMNEYOJUIG-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H13N3O6S.C13H8FN3O4S/c17-8-11-2-1-3-14(6-11)26(23,24)18-9-13(10-20)25-16-5-4-12(19(21)22)7-15(16)18;14-12-5-4-10(17(18)19)7-13(12)16-22(20,21)11-3-1-2-9(6-11)8-15/h1-7,13,20H,9-10H2;1-7,16H/t13-;/m1./s1.
What are the key properties of 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile?
3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile has a molecular weight of 696.65 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-(2-fluoro-5-nitrophenyl)benzenesulfonamide;3-[[(2R)-2-(hydroxymethyl)-6-nitro-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 158286386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).