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

C21H21ClFN3O2S — CID 90313312

IUPAC2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H21ClFN3O2S/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/h4-12,26H,1-3H3,(H2,24,25)
InChIKeySPSRJTFOVMOGCX-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.87
Rot. Bonds4

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

2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (PubChem CID 90313312) has the molecular formula C21H21ClFN3O2S and a molecular weight of 433.94 g/mol. Its IUPAC name is 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
PubChem CID90313312
Molecular FormulaC21H21ClFN3O2S
Molecular Weight433.94 g/mol
Exact Mass433.10
IUPAC Name2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Cl)c2)c(F)c1
InChIInChI=1S/C21H21ClFN3O2S/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/h4-12,26H,1-3H3,(H2,24,25)
InChIKeySPSRJTFOVMOGCX-UHFFFAOYSA-N
XLogP4.87
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]benzenesulfonamide
CID 2800731
3-[2-Chloro-4-(trifluoromethyl)phenyl]-5-(4-methylsulfonylphenyl)pyridin-2-amine
CID 53311307
N-(5-chloropyridin-2-yl)-4-ethylbenzenesulfonamide
CID 689341
N-(5-chloropyridin-2-yl)-4-methylbenzenesulfonamide
CID 812019
4'-(5-Aminopyrazin-2-yl)-N,N-diethyl-3'-fluorobiphenyl-2-sulfonamide
CID 77844641
4'-(5-aminopyrazin-2-yl)-N-tert-butyl-3'-fluorobiphenyl-2-sulfonamide
CID 77844697
2-[4-(5-aminopyrazin-2-yl)-3-fluorophenyl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)benzenesulfonamide
CID 77844923
2-[4-(5-amino-6-methylpyrazin-2-yl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide
CID 90313223
4'-(5-Amino-6-chloropyrazin-2-yl)-N-tert-butyl-3'-fluorobiphenyl-2-sulfonamide
CID 90313241
N-tert-butyl-2-[4-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-fluorophenyl]benzenesulfonamide
CID 90313567
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(1-methylcyclobutyl)benzenesulfonamide
CID 90313929
2-[4-(6-amino-3-pyridinyl)-3-fluorophenyl]-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 90314172

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide (CID 90313312) is 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1-c1ccc(-c2cnc(N)c(Cl)c2)c(F)c1.
What is the InChIKey of 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
The InChIKey is SPSRJTFOVMOGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN3O2S/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/h4-12,26H,1-3H3,(H2,24,25).
What are the key properties of 2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide?
2-[4-(6-amino-5-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide has a molecular weight of 433.94 g/mol, XLogP of 4.87, 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-chloro-3-pyridinyl)-3-fluorophenyl]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 90313312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).