[6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid

C22H19ClF3N5O5S — CID 91541336

IUPAC[6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid
SMILESCCN(C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1)c1cccc(NC(=O)O)n1
InChIInChI=1S/C22H19ClF3N5O5S/c1-3-31(18-6-4-5-17(28-18)29-21(33)34)20(32)19-16(9-13(23)11-27-19)30-37(35,36)14-8-7-12(2)15(10-14)22(24,25)26/h4-11,30H,3H2,1-2H3,(H,28,29)(H,33,34)
InChIKeyJAPOCNBNBJEZED-UHFFFAOYSA-N
MW557.94 g/mol
LogP5.01
Rot. Bonds7

About [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid

[6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid (PubChem CID 91541336) has the molecular formula C22H19ClF3N5O5S and a molecular weight of 557.94 g/mol. Its IUPAC name is [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid.

Molecular Properties

Compound Name[6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid
PubChem CID91541336
Molecular FormulaC22H19ClF3N5O5S
Molecular Weight557.94 g/mol
Exact Mass557.07
IUPAC Name[6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid
SMILESCCN(C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1)c1cccc(NC(=O)O)n1
InChIInChI=1S/C22H19ClF3N5O5S/c1-3-31(18-6-4-5-17(28-18)29-21(33)34)20(32)19-16(9-13(23)11-27-19)30-37(35,36)14-8-7-12(2)15(10-14)22(24,25)26/h4-11,30H,3H2,1-2H3,(H,28,29)(H,33,34)
InChIKeyJAPOCNBNBJEZED-UHFFFAOYSA-N
XLogP5.01
TPSA141.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.94
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid with MolForge

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Related Compounds

3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10303030
3-[(2''-Sulfamoyl-biphenyl-4-carbonyl)-amino]-pyridine-2-carboxylic acid (5-chloro-pyridin-2-yl)-amide
CID 18728139
US11377438, Example 189
CID 146525853
US11377438, Example 11
CID 146525891
US20240417387, Example 029
CID 171775390
3-amino-6-[4-(4-methylpiperazin-1-yl)sulfonyl-2-(trifluoromethyl)phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide;hydrochloride
CID 10303029
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-5-(4-methylsulfonyl-1,4-diazepan-1-yl)pyridine-2-carboxamide
CID 21072771
N-[2-[(5-chloropyridin-2-yl)carbamoyl]-4-(dimethylsulfamoyl)phenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 21906242
N-[2-[(5-chloropyridin-2-yl)carbamoyl]-4-(dimethylsulfamoyl)phenyl]piperidine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 21906546
N-[2-[(5-chloropyridin-2-yl)carbamoyl]-4-methylsulfonylphenyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 21906575
N-[5-chloro-2-(7-hydroxypyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 44178045
N-(4-butylphenyl)-3-[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazine-1-carbonyl]benzenesulfonamide
CID 53257952

Frequently Asked Questions

What is the IUPAC name of [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid?
The IUPAC name of [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid (CID 91541336) is [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid.
What is the SMILES notation for [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid?
The canonical SMILES for [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid is CCN(C(=O)c1ncc(Cl)cc1NS(=O)(=O)c1ccc(C)c(C(F)(F)F)c1)c1cccc(NC(=O)O)n1.
What is the InChIKey of [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid?
The InChIKey is JAPOCNBNBJEZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O5S/c1-3-31(18-6-4-5-17(28-18)29-21(33)34)20(32)19-16(9-13(23)11-27-19)30-37(35,36)14-8-7-12(2)15(10-14)22(24,25)26/h4-11,30H,3H2,1-2H3,(H,28,29)(H,33,34).
What are the key properties of [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid?
[6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid has a molecular weight of 557.94 g/mol, XLogP of 5.01, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-chloro-3-[[4-methyl-3-(trifluoromethyl)phenyl]sulfonylamino]pyridine-2-carbonyl]-ethylamino]-2-pyridinyl]carbamic acid is sourced from PubChem (CID 91541336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).