N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide

C21H22ClN3O2S — CID 122185741

IUPACN-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2N)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-21(2,3)14-6-9-16(10-7-14)28(26,27)25-19-11-8-15(22)13-17(19)20-18(23)5-4-12-24-20/h4-13,25H,23H2,1-3H3
InChIKeyAXNJHSMDLJEOOF-UHFFFAOYSA-N
MW415.95 g/mol
LogP5.08
Rot. Bonds4

About N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide

N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide (PubChem CID 122185741) has the molecular formula C21H22ClN3O2S and a molecular weight of 415.95 g/mol. Its IUPAC name is N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
PubChem CID122185741
Molecular FormulaC21H22ClN3O2S
Molecular Weight415.95 g/mol
Exact Mass415.11
IUPAC NameN-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2N)cc1
InChIInChI=1S/C21H22ClN3O2S/c1-21(2,3)14-6-9-16(10-7-14)28(26,27)25-19-11-8-15(22)13-17(19)20-18(23)5-4-12-24-20/h4-13,25H,23H2,1-3H3
InChIKeyAXNJHSMDLJEOOF-UHFFFAOYSA-N
XLogP5.08
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.95
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide (CID 122185741) is N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncccc2N)cc1.
What is the InChIKey of N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
The InChIKey is AXNJHSMDLJEOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O2S/c1-21(2,3)14-6-9-16(10-7-14)28(26,27)25-19-11-8-15(22)13-17(19)20-18(23)5-4-12-24-20/h4-13,25H,23H2,1-3H3.
What are the key properties of N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide?
N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide has a molecular weight of 415.95 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-amino-2-pyridinyl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 122185741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).