2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide

C20H23FN2O4S — CID 134186964

IUPAC2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide
SMILESCCCCC(CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C20H23FN2O4S/c1-2-3-6-15(20(22)24)13-28(27)19-9-8-17(21)12-16(19)10-14-5-4-7-18(11-14)23(25)26/h4-5,7-9,11-12,15H,2-3,6,10,13H2,1H3,(H2,22,24)
InChIKeyXMJTUDYQSDINDG-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.72
Rot. Bonds10

About 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide

2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide (PubChem CID 134186964) has the molecular formula C20H23FN2O4S and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide.

Molecular Properties

Compound Name2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide
PubChem CID134186964
Molecular FormulaC20H23FN2O4S
Molecular Weight406.48 g/mol
Exact Mass406.14
IUPAC Name2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide
SMILESCCCCC(CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1)C(N)=O
InChIInChI=1S/C20H23FN2O4S/c1-2-3-6-15(20(22)24)13-28(27)19-9-8-17(21)12-16(19)10-14-5-4-7-18(11-14)23(25)26/h4-5,7-9,11-12,15H,2-3,6,10,13H2,1H3,(H2,22,24)
InChIKeyXMJTUDYQSDINDG-UHFFFAOYSA-N
XLogP3.72
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal
CID 143885286
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 70952026
4-fluoro-1-[(2S)-2-(nitrosomethyl)hexyl]sulfinyl-2-[(3-nitrosophenyl)methyl]benzene
CID 134187156
4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
CID 134186984
CID 143885274
CID 143885274
(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
CID 94460302
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal;(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 159128934
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
3-ethyl-1-(3-fluorophenyl)heptan-2-one
CID 61079356
N-(2-amino-5-fluorophenyl)-2-(3-nitrophenyl)acetamide
CID 115736626
2-(3-nitrophenyl)pentanamide
CID 142403572
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide?
The IUPAC name of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide (CID 134186964) is 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide.
What is the SMILES notation for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide?
The canonical SMILES for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide is CCCCC(CS(=O)c1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1)C(N)=O.
What is the InChIKey of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide?
The InChIKey is XMJTUDYQSDINDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O4S/c1-2-3-6-15(20(22)24)13-28(27)19-9-8-17(21)12-16(19)10-14-5-4-7-18(11-14)23(25)26/h4-5,7-9,11-12,15H,2-3,6,10,13H2,1H3,(H2,22,24).
What are the key properties of 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide?
2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide has a molecular weight of 406.48 g/mol, XLogP of 3.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide is sourced from PubChem (CID 134186964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).