4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

C22H19ClF3IN4O6S2 — CID 89383213

IUPAC4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(CI)cnc1C(=O)c1ccnc(NS(C)(=O)=O)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF3IN4O6S2/c1-37-12-31(39(35,36)15-3-4-17(23)16(9-15)22(24,25)26)18-7-13(10-27)11-29-20(18)21(32)14-5-6-28-19(8-14)30-38(2,33)34/h3-9,11H,10,12H2,1-2H3,(H,28,30)
InChIKeyOJDLVXUFZRGYKM-UHFFFAOYSA-N
MW718.90 g/mol
LogP4.49
Rot. Bonds10

About 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 89383213) has the molecular formula C22H19ClF3IN4O6S2 and a molecular weight of 718.90 g/mol. Its IUPAC name is 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID89383213
Molecular FormulaC22H19ClF3IN4O6S2
Molecular Weight718.90 g/mol
Exact Mass717.94
IUPAC Name4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCOCN(c1cc(CI)cnc1C(=O)c1ccnc(NS(C)(=O)=O)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H19ClF3IN4O6S2/c1-37-12-31(39(35,36)15-3-4-17(23)16(9-15)22(24,25)26)18-7-13(10-27)11-29-20(18)21(32)14-5-6-28-19(8-14)30-38(2,33)34/h3-9,11H,10,12H2,1-2H3,(H,28,30)
InChIKeyOJDLVXUFZRGYKM-UHFFFAOYSA-N
XLogP4.49
TPSA135.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500718.90
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 89383213) is 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is COCN(c1cc(CI)cnc1C(=O)c1ccnc(NS(C)(=O)=O)c1)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is OJDLVXUFZRGYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3IN4O6S2/c1-37-12-31(39(35,36)15-3-4-17(23)16(9-15)22(24,25)26)18-7-13(10-27)11-29-20(18)21(32)14-5-6-28-19(8-14)30-38(2,33)34/h3-9,11H,10,12H2,1-2H3,(H,28,30).
What are the key properties of 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 718.90 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-(iodomethyl)-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 89383213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).