2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid

C23H22ClF4N3O4S — CID 90313311

IUPAC2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Cl)c2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21ClFN3O2S.C2HF3O2/c1-21(2,3)26-29(27,28)19-7-5-4-6-16(19)13-8-9-15(18(23)11-13)14-10-17(22)20(24)25-12-14;3-2(4,5)1(6)7/h4-12,26H,1-3H3,(H2,24,25);(H,6,7)
InChIKeyPKMICFYPQFSNPI-UHFFFAOYSA-N
MW547.96 g/mol
LogP5.50
Rot. Bonds4

About 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid

2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 90313311) has the molecular formula C23H22ClF4N3O4S and a molecular weight of 547.96 g/mol. Its IUPAC name is 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid
PubChem CID90313311
Molecular FormulaC23H22ClF4N3O4S
Molecular Weight547.96 g/mol
Exact Mass547.10
IUPAC Name2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Cl)c2)c(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H21ClFN3O2S.C2HF3O2/c1-21(2,3)26-29(27,28)19-7-5-4-6-16(19)13-8-9-15(18(23)11-13)14-10-17(22)20(24)25-12-14;3-2(4,5)1(6)7/h4-12,26H,1-3H3,(H2,24,25);(H,6,7)
InChIKeyPKMICFYPQFSNPI-UHFFFAOYSA-N
XLogP5.50
TPSA122.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid (CID 90313311) is 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Cl)c2)c(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
The InChIKey is PKMICFYPQFSNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2S.C2HF3O2/c1-21(2,3)26-29(27,28)19-7-5-4-6-16(19)13-8-9-15(18(23)11-13)14-10-17(22)20(24)25-12-14;3-2(4,5)1(6)7/h4-12,26H,1-3H3,(H2,24,25);(H,6,7).
What are the key properties of 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid?
2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 547.96 g/mol, XLogP of 5.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90313311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).