2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane

C23H25F4N3O2S — CID 159683327

IUPAC2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane
SMILESC.CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C22H21F4N3O2S.CH4/c1-21(2,3)29-32(30,31)19-7-5-4-6-16(19)13-8-9-15(18(23)11-13)14-10-17(22(24,25)26)20(27)28-12-14;/h4-12,29H,1-3H3,(H2,27,28);1H4
InChIKeyMVLZBNAUIFGXDU-UHFFFAOYSA-N
MW483.53 g/mol
LogP5.87
Rot. Bonds4

About 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane

2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane (PubChem CID 159683327) has the molecular formula C23H25F4N3O2S and a molecular weight of 483.53 g/mol. Its IUPAC name is 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane.

Molecular Properties

Compound Name2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane
PubChem CID159683327
Molecular FormulaC23H25F4N3O2S
Molecular Weight483.53 g/mol
Exact Mass483.16
IUPAC Name2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane
SMILESC.CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(F)(F)F)c2)c(F)c1
InChIInChI=1S/C22H21F4N3O2S.CH4/c1-21(2,3)29-32(30,31)19-7-5-4-6-16(19)13-8-9-15(18(23)11-13)14-10-17(22(24,25)26)20(27)28-12-14;/h4-12,29H,1-3H3,(H2,27,28);1H4
InChIKeyMVLZBNAUIFGXDU-UHFFFAOYSA-N
XLogP5.87
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90313311
N-tert-butyl-2-[4-(5,6-diaminopyrazin-2-yl)-3-fluorophenyl]benzenesulfonamide
CID 90313552
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-methylbenzenesulfonamide
CID 90313870
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzenesulfonamide
CID 90314096
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-1,1-dihydroxypropan-2-yl]benzenesulfonamide
CID 137396116
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 90314186
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-(2-methylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90313500
2-[[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonylamino]propanoic acid
CID 123453367
2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]-N-cyclopropylbenzenesulfonamide;2,2,2-trifluoroacetic acid
CID 90314561
2-[2-[4-(2-aminopyrimidin-5-yl)-3-fluorophenyl]phenyl]sulfonyl-2-methylpropanamide
CID 90314595
5-(2-methoxyphenyl)-3-(trifluoromethyl)pyridin-2-amine
CID 139370325
N-tert-butyl-2-(2-fluorophenyl)benzenesulfonamide
CID 68896231

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane?
The IUPAC name of 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane (CID 159683327) is 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane.
What is the SMILES notation for 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane?
The canonical SMILES for 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane is C.CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(C(F)(F)F)c2)c(F)c1.
What is the InChIKey of 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane?
The InChIKey is MVLZBNAUIFGXDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2S.CH4/c1-21(2,3)29-32(30,31)19-7-5-4-6-16(19)13-8-9-15(18(23)11-13)14-10-17(22(24,25)26)20(27)28-12-14;/h4-12,29H,1-3H3,(H2,27,28);1H4.
What are the key properties of 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane?
2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane has a molecular weight of 483.53 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-3-fluorophenyl]-N-tert-butylbenzenesulfonamide;methane is sourced from PubChem (CID 159683327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).