N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide

C22H21F2N3O3S — CID 121251763

IUPACN-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)c2)c(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C22H21F2N3O3S/c1-22(2,3)19-10-8-16(20(26-19)13-7-9-17(23)18(24)11-13)21(28)27-31(29,30)15-6-4-5-14(25)12-15/h4-12H,25H2,1-3H3,(H,27,28)
InChIKeyAOVPSMVBYGRSHN-UHFFFAOYSA-N
MW445.49 g/mol
LogP4.03
Rot. Bonds4

About N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide

N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide (PubChem CID 121251763) has the molecular formula C22H21F2N3O3S and a molecular weight of 445.49 g/mol. Its IUPAC name is N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide
PubChem CID121251763
Molecular FormulaC22H21F2N3O3S
Molecular Weight445.49 g/mol
Exact Mass445.13
IUPAC NameN-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide
SMILESCC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)c2)c(-c2ccc(F)c(F)c2)n1
InChIInChI=1S/C22H21F2N3O3S/c1-22(2,3)19-10-8-16(20(26-19)13-7-9-17(23)18(24)11-13)21(28)27-31(29,30)15-6-4-5-14(25)12-15/h4-12H,25H2,1-3H3,(H,27,28)
InChIKeyAOVPSMVBYGRSHN-UHFFFAOYSA-N
XLogP4.03
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide?
The IUPAC name of N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide (CID 121251763) is N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide.
What is the SMILES notation for N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide?
The canonical SMILES for N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide is CC(C)(C)c1ccc(C(=O)NS(=O)(=O)c2cccc(N)c2)c(-c2ccc(F)c(F)c2)n1.
What is the InChIKey of N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide?
The InChIKey is AOVPSMVBYGRSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N3O3S/c1-22(2,3)19-10-8-16(20(26-19)13-7-9-17(23)18(24)11-13)21(28)27-31(29,30)15-6-4-5-14(25)12-15/h4-12H,25H2,1-3H3,(H,27,28).
What are the key properties of N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide?
N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide has a molecular weight of 445.49 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminophenyl)sulfonyl-6-tert-butyl-2-(3,4-difluorophenyl)pyridine-3-carboxamide is sourced from PubChem (CID 121251763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).