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

C20H15ClF3IN4O5S2 — CID 89383212

IUPACN-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(CI)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C20H15ClF3IN4O5S2/c1-35(31,32)29-17-6-11(4-5-26-17)19(30)18-16(7-13(21)10-27-18)28-36(33,34)14-3-2-12(9-25)15(8-14)20(22,23)24/h2-8,10,28H,9H2,1H3,(H,26,29)
InChIKeyCLJYDQQCPWFGBV-UHFFFAOYSA-N
MW674.85 g/mol
LogP4.49
Rot. Bonds8

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

N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 89383212) has the molecular formula C20H15ClF3IN4O5S2 and a molecular weight of 674.85 g/mol. Its IUPAC name is N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide
PubChem CID89383212
Molecular FormulaC20H15ClF3IN4O5S2
Molecular Weight674.85 g/mol
Exact Mass673.92
IUPAC NameN-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide
SMILESCS(=O)(=O)Nc1cc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(CI)c(C(F)(F)F)c2)ccn1
InChIInChI=1S/C20H15ClF3IN4O5S2/c1-35(31,32)29-17-6-11(4-5-26-17)19(30)18-16(7-13(21)10-27-18)28-36(33,34)14-3-2-12(9-25)15(8-14)20(22,23)24/h2-8,10,28H,9H2,1H3,(H,26,29)
InChIKeyCLJYDQQCPWFGBV-UHFFFAOYSA-N
XLogP4.49
TPSA135.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.85
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

5-[5-amino-6-(pyridine-3-carbonyl)pyrazin-2-yl]-2-chloro-N-phenylbenzenesulfonamide
CID 44219291
4-Chloro-N-[5-chloro-2-(2-methyl-pyridine-3-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11554943
4-Chloro-N-[5-chloro-2-(6-methyl-pyridine-3-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11554944
4-chloro-N-[5-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
CID 11562266
4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-3-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11584262
4-Chloro-n-[5-chloro-2-(pyridine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11591022
4-Chloro-N-[5-chloro-2-(Pyridine-3-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 11612619
4-chloro-N-[5-chloro-2-(5-chloro-2-methylpyridine-3-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11613372
4-chloro-N-[5-chloro-2-(2-methyl-1-oxidopyridin-1-ium-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11663433
4-chloro-N-[5-chloro-2-(2-methylbenzoyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 11705826
N-[5-chloro-2-(6-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 44176499
N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 44177602

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide (CID 89383212) is N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide is CS(=O)(=O)Nc1cc(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(CI)c(C(F)(F)F)c2)ccn1.
What is the InChIKey of N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CLJYDQQCPWFGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3IN4O5S2/c1-35(31,32)29-17-6-11(4-5-26-17)19(30)18-16(7-13(21)10-27-18)28-36(33,34)14-3-2-12(9-25)15(8-14)20(22,23)24/h2-8,10,28H,9H2,1H3,(H,26,29).
What are the key properties of N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide?
N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 674.85 g/mol, XLogP of 4.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-4-(iodomethyl)-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 89383212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).