N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide

C19H13ClF3N3O4S — CID 66601256

IUPACN-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H13ClF3N3O4S/c20-17-10-14(19(21,22)23)11-24-18(17)25(12-13-4-2-1-3-5-13)31(29,30)16-8-6-15(7-9-16)26(27)28/h1-11H,12H2
InChIKeyGBYJTBDSLMKRQK-UHFFFAOYSA-N
MW471.84 g/mol
LogP5.06
Rot. Bonds6

About N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide

N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide (PubChem CID 66601256) has the molecular formula C19H13ClF3N3O4S and a molecular weight of 471.84 g/mol. Its IUPAC name is N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide
PubChem CID66601256
Molecular FormulaC19H13ClF3N3O4S
Molecular Weight471.84 g/mol
Exact Mass471.03
IUPAC NameN-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C19H13ClF3N3O4S/c20-17-10-14(19(21,22)23)11-24-18(17)25(12-13-4-2-1-3-5-13)31(29,30)16-8-6-15(7-9-16)26(27)28/h1-11H,12H2
InChIKeyGBYJTBDSLMKRQK-UHFFFAOYSA-N
XLogP5.06
TPSA93.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.84
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Arylsulfonylpiperazine, 15
CID 44237020
N-benzyl-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]benzenesulfonamide
CID 2800731
N'-(4-chlorophenyl)sulfonyl-4-fluoro-N-pyridin-2-ylbenzenecarboximidamide
CID 2242355
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 2800741
N-[(4-chlorophenyl)methyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
CID 2800740
N-benzyl-4-methyl-3-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 2843201
N'-[(4-chlorophenyl)sulfonyl]-N-2-pyridinylbenzenecarboximidamide
CID 5925775
N'-(4-chlorophenyl)sulfonyl-N-pyridin-2-ylbenzenecarboximidamide
CID 2177031
4-{[(E)-(3-nitrophenyl)methylidene]amino}-N-(2-pyridinyl)benzenesulfonamide
CID 1041580
4-[(E)-[(2-Chlorophenyl)methylidene]amino]-N-(pyridin-2-YL)benzene-1-sulfonamide
CID 1041593
4-{[(E)-(3-chlorophenyl)methylidene]amino}-N-(pyridin-2-yl)benzenesulfonamide
CID 1249629
4-{[(E)-(2,6-dichlorophenyl)methylidene]amino}-N-(pyridin-2-yl)benzenesulfonamide
CID 1249761

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide (CID 66601256) is N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)c2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide?
The InChIKey is GBYJTBDSLMKRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O4S/c20-17-10-14(19(21,22)23)11-24-18(17)25(12-13-4-2-1-3-5-13)31(29,30)16-8-6-15(7-9-16)26(27)28/h1-11H,12H2.
What are the key properties of N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide?
N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide has a molecular weight of 471.84 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 66601256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).