N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide

C19H19FN4O6S — CID 153494559

IUPACN-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C19H19FN4O6S/c1-10-4-9-15(20)16(11(10)2)12(3)17(18-21-22-19(25)30-18)23-31(28,29)14-7-5-13(6-8-14)24(26)27/h4-9,12,17,23H,1-3H3,(H,22,25)/t12-,17+/m1/s1
InChIKeyBJMXZAXCSZGGTI-PXAZEXFGSA-N
MW450.45 g/mol
LogP2.85
Rot. Bonds7

About N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide

N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide (PubChem CID 153494559) has the molecular formula C19H19FN4O6S and a molecular weight of 450.45 g/mol. Its IUPAC name is N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide
PubChem CID153494559
Molecular FormulaC19H19FN4O6S
Molecular Weight450.45 g/mol
Exact Mass450.10
IUPAC NameN-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide
SMILESCc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C19H19FN4O6S/c1-10-4-9-15(20)16(11(10)2)12(3)17(18-21-22-19(25)30-18)23-31(28,29)14-7-5-13(6-8-14)24(26)27/h4-9,12,17,23H,1-3H3,(H,22,25)/t12-,17+/m1/s1
InChIKeyBJMXZAXCSZGGTI-PXAZEXFGSA-N
XLogP2.85
TPSA148.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-methylbenzenesulfonamide
CID 138520677
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2H-benzotriazole-5-sulfonamide
CID 138520556
2-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-methylimidazole-4-sulfonamide
CID 138520527
2-cyano-4-fluoro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-5-(2-hydroxypropan-2-yl)benzenesulfonamide
CID 138520543
N-[(1S,2S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,5-dimethylpiperidine-1-sulfonamide
CID 167519350
N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-1-oxo-3H-2-benzofuran-4-sulfonamide
CID 138520388
4-chloro-N-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzenecarbothioamide
CID 174219029
5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid
CID 138520399
N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-sulfonamide
CID 176725552
5-chloro-N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-3,4-dihydro-2H-1,4-benzoxazine-8-sulfonamide
CID 138520632
3-acetyl-4-chloro-N-[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-2-methoxybenzenesulfonamide
CID 138520692
4-chloro-N-[(1S)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]piperidine-1-sulfonamide
CID 176725553

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide (CID 153494559) is N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide is Cc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c2n[nH]c(=O)o2)c1C.
What is the InChIKey of N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide?
The InChIKey is BJMXZAXCSZGGTI-PXAZEXFGSA-N. The full InChI is InChI=1S/C19H19FN4O6S/c1-10-4-9-15(20)16(11(10)2)12(3)17(18-21-22-19(25)30-18)23-31(28,29)14-7-5-13(6-8-14)24(26)27/h4-9,12,17,23H,1-3H3,(H,22,25)/t12-,17+/m1/s1.
What are the key properties of N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide?
N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide has a molecular weight of 450.45 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 153494559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).