5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide

C22H20Cl2F3N5O3S — CID 71130270

IUPAC5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide
SMILESCNc1cccc(N(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C(C)C)n1
InChIInChI=1S/C22H20Cl2F3N5O3S/c1-12(2)32(19-6-4-5-18(28-3)30-19)21(33)20-17(9-13(23)11-29-20)31-36(34,35)14-7-8-16(24)15(10-14)22(25,26)27/h4-12,31H,1-3H3,(H,28,30)
InChIKeyTUMADBDNGKYYJS-UHFFFAOYSA-N
MW562.40 g/mol
LogP5.70
Rot. Bonds7

About 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide

5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide (PubChem CID 71130270) has the molecular formula C22H20Cl2F3N5O3S and a molecular weight of 562.40 g/mol. Its IUPAC name is 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide
PubChem CID71130270
Molecular FormulaC22H20Cl2F3N5O3S
Molecular Weight562.40 g/mol
Exact Mass561.06
IUPAC Name5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide
SMILESCNc1cccc(N(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C(C)C)n1
InChIInChI=1S/C22H20Cl2F3N5O3S/c1-12(2)32(19-6-4-5-18(28-3)30-19)21(33)20-17(9-13(23)11-29-20)31-36(34,35)14-7-8-16(24)15(10-14)22(25,26)27/h4-12,31H,1-3H3,(H,28,30)
InChIKeyTUMADBDNGKYYJS-UHFFFAOYSA-N
XLogP5.70
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide?
The IUPAC name of 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide (CID 71130270) is 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide.
What is the SMILES notation for 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide?
The canonical SMILES for 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide is CNc1cccc(N(C(=O)c2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)C(C)C)n1.
What is the InChIKey of 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide?
The InChIKey is TUMADBDNGKYYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O3S/c1-12(2)32(19-6-4-5-18(28-3)30-19)21(33)20-17(9-13(23)11-29-20)31-36(34,35)14-7-8-16(24)15(10-14)22(25,26)27/h4-12,31H,1-3H3,(H,28,30).
What are the key properties of 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide?
5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide has a molecular weight of 562.40 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]sulfonylamino]-N-[6-(methylamino)-2-pyridinyl]-N-propan-2-ylpyridine-2-carboxamide is sourced from PubChem (CID 71130270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).