N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide

C19H14ClFN2O4S — CID 46022451

IUPACN-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14ClFN2O4S/c20-15-3-1-2-14(12-15)13-22(17-6-4-16(21)5-7-17)28(26,27)19-10-8-18(9-11-19)23(24)25/h1-12H,13H2
InChIKeyVVRDSDAPIKLILJ-UHFFFAOYSA-N
MW420.85 g/mol
LogP4.78
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide

N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide (PubChem CID 46022451) has the molecular formula C19H14ClFN2O4S and a molecular weight of 420.85 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
PubChem CID46022451
Molecular FormulaC19H14ClFN2O4S
Molecular Weight420.85 g/mol
Exact Mass420.03
IUPAC NameN-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)c2ccc(F)cc2)cc1
InChIInChI=1S/C19H14ClFN2O4S/c20-15-3-1-2-14(12-15)13-22(17-6-4-16(21)5-7-17)28(26,27)19-10-8-18(9-11-19)23(24)25/h1-12H,13H2
InChIKeyVVRDSDAPIKLILJ-UHFFFAOYSA-N
XLogP4.78
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.85
LogP ≤ 54.78
H-Bond Donors ≤ 50
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

N-(3-chlorophenyl)-N-[(4-fluorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022495
N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022380
N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022695
N-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022288
N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
3-chloro-N-[(3-chlorophenyl)methyl]-4-fluoro-N-(4-methoxyphenyl)benzenesulfonamide
CID 46022998
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641572
N-(4-fluorophenyl)-3-methyl-N-[(3-methylphenyl)methyl]benzenesulfonamide
CID 42842072
N-[(3-chlorophenyl)methyl]-N-(3,5-dimethylphenyl)-4-methylbenzenesulfonamide
CID 3887779
N-[(3-chlorophenyl)methyl]-N-[(4-nitrophenyl)methyl]methanesulfonamide
CID 141467047
4-chloro-N-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46021814

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide (CID 46022451) is N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2cccc(Cl)c2)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide?
The InChIKey is VVRDSDAPIKLILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O4S/c20-15-3-1-2-14(12-15)13-22(17-6-4-16(21)5-7-17)28(26,27)19-10-8-18(9-11-19)23(24)25/h1-12H,13H2.
What are the key properties of N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide?
N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide has a molecular weight of 420.85 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 46022451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).