N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide

C19H14ClIN2O3S — CID 89372827

IUPACN-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide
SMILESO=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(CI)cc1
InChIInChI=1S/C19H14ClIN2O3S/c20-15-5-8-18(17(10-15)19(24)14-2-1-9-22-12-14)23-27(25,26)16-6-3-13(11-21)4-7-16/h1-10,12,23H,11H2
InChIKeyHDDPPCMRPPCKFJ-UHFFFAOYSA-N
MW512.76 g/mol
LogP4.70
Rot. Bonds6

About N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide

N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide (PubChem CID 89372827) has the molecular formula C19H14ClIN2O3S and a molecular weight of 512.76 g/mol. Its IUPAC name is N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide
PubChem CID89372827
Molecular FormulaC19H14ClIN2O3S
Molecular Weight512.76 g/mol
Exact Mass511.95
IUPAC NameN-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide
SMILESO=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(CI)cc1
InChIInChI=1S/C19H14ClIN2O3S/c20-15-5-8-18(17(10-15)19(24)14-2-1-9-22-12-14)23-27(25,26)16-6-3-13(11-21)4-7-16/h1-10,12,23H,11H2
InChIKeyHDDPPCMRPPCKFJ-UHFFFAOYSA-N
XLogP4.70
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.76
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10386667
N-(2-benzoyl-4-chlorophenyl)-4-(pyrazol-1-ylmethyl)benzenesulfonamide
CID 58883582
N-(2-benzoyl-4-chlorophenyl)-4-(dimethylamino)benzenesulfonamide;N-(2-benzoyl-4-chlorophenyl)-4-fluorobenzenesulfonamide;N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-methoxybenzenesulfonamide
CID 158129302
N-[4-chloro-2-(pyridine-2-carbonyl)phenyl]-4-ethylbenzenesulfonamide
CID 58979554
N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]naphthalene-2-sulfonamide;N-(4-chloro-2-pyridin-3-ylsulfonylphenyl)-4-nitrobenzenesulfonamide
CID 159841678
4-acetyl-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 10387892
N-(2-benzoyl-4-chlorophenyl)-4-(ethylamino)benzenesulfonamide
CID 10093266
3,4-dichloro-N-[4-chloro-2-(6-methylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 59485472
N-[4-chloro-2-(6-chloropyridine-3-carbonyl)phenyl]-4-prop-1-en-2-ylbenzenesulfonamide
CID 88856886
N-[2-(3-chlorobenzoyl)-4-methylphenyl]-4-ethylbenzenesulfonamide
CID 70842369
N-(2-benzoyl-4-chlorophenyl)-4-(morpholin-4-ylmethyl)benzenesulfonamide;ethane
CID 90942429
4-tert-butyl-N-[4-chloro-2-(3-methylpyridine-4-carbonyl)phenyl]benzenesulfonamide
CID 10094915

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide (CID 89372827) is N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide is O=C(c1cccnc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(CI)cc1.
What is the InChIKey of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide?
The InChIKey is HDDPPCMRPPCKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClIN2O3S/c20-15-5-8-18(17(10-15)19(24)14-2-1-9-22-12-14)23-27(25,26)16-6-3-13(11-21)4-7-16/h1-10,12,23H,11H2.
What are the key properties of N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide?
N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide has a molecular weight of 512.76 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyridine-3-carbonyl)phenyl]-4-(iodomethyl)benzenesulfonamide is sourced from PubChem (CID 89372827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).