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

C19H14ClFN2O4S — CID 46022380

IUPACN-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2cccc(F)c2)c2cccc(Cl)c2)c1
InChIInChI=1S/C19H14ClFN2O4S/c20-15-5-2-7-17(11-15)22(13-14-4-1-6-16(21)10-14)28(26,27)19-9-3-8-18(12-19)23(24)25/h1-12H,13H2
InChIKeyAYOVTHFNPOVUHZ-UHFFFAOYSA-N
MW420.85 g/mol
LogP4.78
Rot. Bonds6

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

N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide (PubChem CID 46022380) has the molecular formula C19H14ClFN2O4S and a molecular weight of 420.85 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
PubChem CID46022380
Molecular FormulaC19H14ClFN2O4S
Molecular Weight420.85 g/mol
Exact Mass420.03
IUPAC NameN-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2cccc(F)c2)c2cccc(Cl)c2)c1
InChIInChI=1S/C19H14ClFN2O4S/c20-15-5-2-7-17(11-15)22(13-14-4-1-6-16(21)10-14)28(26,27)19-9-3-8-18(12-19)23(24)25/h1-12H,13H2
InChIKeyAYOVTHFNPOVUHZ-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)methyl]-N-(4-fluorophenyl)-4-nitrobenzenesulfonamide
CID 46022451
N-[(3,4-dimethoxyphenyl)methyl]-N-(3-fluorophenyl)-3-nitrobenzenesulfonamide
CID 42841781
N-(4-fluorophenyl)-N-[(3-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 46022695
N-[(4-chlorophenyl)methyl]-3-fluoro-N-phenylbenzenesulfonamide
CID 42841931
N-[(4-chlorophenyl)methyl]-N-(3-fluorophenyl)benzenesulfonamide
CID 46152488
N-(3-chlorophenyl)-N-[(3-chlorophenyl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 19260233
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
N-benzyl-3,5-dinitro-N-phenylbenzenesulfonamide
CID 23206295
N-benzyl-4-fluoro-N-(3-fluorophenyl)benzenesulfonamide
CID 46021763
2-(3,5-dichloro-N-(3-nitrophenyl)sulfonylanilino)acetic acid
CID 50892507
4-chloro-N-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46021814

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide (CID 46022380) is N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2cccc(F)c2)c2cccc(Cl)c2)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide?
The InChIKey is AYOVTHFNPOVUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2O4S/c20-15-5-2-7-17(11-15)22(13-14-4-1-6-16(21)10-14)28(26,27)19-9-3-8-18(12-19)23(24)25/h1-12H,13H2.
What are the key properties of N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide?
N-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]-3-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)-N-[(3-fluorophenyl)methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 46022380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).