tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate

C25H23Cl2F3N4O6S — CID 66648905

IUPACtert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncccc1C(=O)c1ncc(Cl)cc1NCOCS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H23Cl2F3N4O6S/c1-24(2,3)40-23(36)34-22-16(5-4-8-31-22)21(35)20-19(9-14(26)11-32-20)33-12-39-13-41(37,38)15-6-7-18(27)17(10-15)25(28,29)30/h4-11,33H,12-13H2,1-3H3,(H,31,34,36)
InChIKeyNMTVUHLAOYMLRL-UHFFFAOYSA-N
MW635.45 g/mol
LogP6.20
Rot. Bonds9

About tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate

tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate (PubChem CID 66648905) has the molecular formula C25H23Cl2F3N4O6S and a molecular weight of 635.45 g/mol. Its IUPAC name is tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate
PubChem CID66648905
Molecular FormulaC25H23Cl2F3N4O6S
Molecular Weight635.45 g/mol
Exact Mass634.07
IUPAC Nametert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncccc1C(=O)c1ncc(Cl)cc1NCOCS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C25H23Cl2F3N4O6S/c1-24(2,3)40-23(36)34-22-16(5-4-8-31-22)21(35)20-19(9-14(26)11-32-20)33-12-39-13-41(37,38)15-6-7-18(27)17(10-15)25(28,29)30/h4-11,33H,12-13H2,1-3H3,(H,31,34,36)
InChIKeyNMTVUHLAOYMLRL-UHFFFAOYSA-N
XLogP6.20
TPSA136.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.45
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-amino-pyridine-3-carbonyl)-5-chloro-pyridin-3-yl]-4-chloro-3-trifluoromethyl-benzenesulfonamide
CID 57942096
4-chloro-N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide
CID 57942097
N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]-3-pyridinyl]-N-(methoxymethyl)-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 57942133
2-amino-N-{4-[5-chloro-3-(4-methyl-3-trifluoromethyl-benzenesulfonylamino)-pyridine-2-carbonyl]-pyridin-2-yl}-acetamide
CID 57942139
4-chloro-N-[5-chloro-2-[2-(methanesulfonamido)pyridine-4-carbonyl]pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 57942164
4-chloro-N-[5-chloro-2-(2-morpholin-4-yl-pyridine-4-carbonyl)-pyridin-3-yl]-N-methoxymethyl-3-trifluoromethyl-benzenesulfonamide
CID 57942167
N-[2-(2-amino-pyridine-4-carbonyl)-5-methyl-pyridin-3-yl]-4-chloro-3-trifluoro methyl-benzenesulfonamide
CID 57942210
N-(6-aminopyridin-2-yl)-5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-propan-2-ylpyridine-2-carboxamide
CID 57942219
5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-propan-2-yl-N-pyridin-2-ylpyridine-2-carboxamide
CID 57942233
N-[2-(2-aminopyridine-4-carbonyl)-5-chloropyridin-3-yl]-4-chloro-3-(trifluoromethyl)benzenesulfonamide
CID 57942265
5-Chloro-3-(4-chloro-3-trifluoromethyl-benzenesulfonylamino)-pyridine-2-carboxylic acid methyl-(4-methyl-pyridin-2-yl)-amide
CID 57942305
5-Chloro-3-(4-chloro-3-trifluoromethyl-benzenesulfonylamino)-pyridine-2-carboxylic acid methyl-(6-methyl-pyridin-2-yl)-amide
CID 57942330

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate (CID 66648905) is tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ncccc1C(=O)c1ncc(Cl)cc1NCOCS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate?
The InChIKey is NMTVUHLAOYMLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2F3N4O6S/c1-24(2,3)40-23(36)34-22-16(5-4-8-31-22)21(35)20-19(9-14(26)11-32-20)33-12-39-13-41(37,38)15-6-7-18(27)17(10-15)25(28,29)30/h4-11,33H,12-13H2,1-3H3,(H,31,34,36).
What are the key properties of tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate?
tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate has a molecular weight of 635.45 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylmethoxymethylamino]pyridine-2-carbonyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 66648905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).