4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

C16H14FN5O4S — CID 8815210

IUPAC4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H14FN5O4S/c1-11(12-2-4-13(5-3-12)21-10-18-9-19-21)20-27(25,26)14-6-7-15(17)16(8-14)22(23)24/h2-11,20H,1H3/t11-/m0/s1
InChIKeyAGMRWEJMYBJNHS-NSHDSACASA-N
MW391.38 g/mol
LogP2.35
Rot. Bonds6

About 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 8815210) has the molecular formula C16H14FN5O4S and a molecular weight of 391.38 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID8815210
Molecular FormulaC16H14FN5O4S
Molecular Weight391.38 g/mol
Exact Mass391.08
IUPAC Name4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1)c1ccc(-n2cncn2)cc1
InChIInChI=1S/C16H14FN5O4S/c1-11(12-2-4-13(5-3-12)21-10-18-9-19-21)20-27(25,26)14-6-7-15(17)16(8-14)22(23)24/h2-11,20H,1H3/t11-/m0/s1
InChIKeyAGMRWEJMYBJNHS-NSHDSACASA-N
XLogP2.35
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
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

2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 84843192
4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814747
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]naphthalene-2-sulfonamide
CID 8814679
2,6-difluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815109
4-chloro-3-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 55729211
4-ethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815254
4-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200672
2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814858
2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815199
N-(1-chloropropan-2-yl)-4-fluoro-3-nitrobenzenesulfonamide
CID 106442002
N-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 55387231
3-chloro-4-fluoro-N-[1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 46799865

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (CID 8815210) is 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1)c1ccc(-n2cncn2)cc1.
What is the InChIKey of 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is AGMRWEJMYBJNHS-NSHDSACASA-N. The full InChI is InChI=1S/C16H14FN5O4S/c1-11(12-2-4-13(5-3-12)21-10-18-9-19-21)20-27(25,26)14-6-7-15(17)16(8-14)22(23)24/h2-11,20H,1H3/t11-/m0/s1.
What are the key properties of 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 391.38 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 8815210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).