N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide

C21H22FN3O2S — CID 113013339

IUPACN-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NCCc3ccc(F)cc3)nc2)c(C)c1
InChIInChI=1S/C21H22FN3O2S/c1-15-3-9-20(16(2)13-15)28(26,27)25-19-8-10-21(24-14-19)23-12-11-17-4-6-18(22)7-5-17/h3-10,13-14,25H,11-12H2,1-2H3,(H,23,24)
InChIKeyYRXGUQIKFKBIMN-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.29
Rot. Bonds7

About N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide

N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide (PubChem CID 113013339) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide
PubChem CID113013339
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(NCCc3ccc(F)cc3)nc2)c(C)c1
InChIInChI=1S/C21H22FN3O2S/c1-15-3-9-20(16(2)13-15)28(26,27)25-19-8-10-21(24-14-19)23-12-11-17-4-6-18(22)7-5-17/h3-10,13-14,25H,11-12H2,1-2H3,(H,23,24)
InChIKeyYRXGUQIKFKBIMN-UHFFFAOYSA-N
XLogP4.29
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[6-[(2-fluorophenyl)methylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide
CID 113012075
N-[6-[(4-methoxyphenyl)methylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide
CID 113012489
2,4-dimethyl-N-[5-[(4-methylphenyl)methylamino]-2-pyridinyl]benzenesulfonamide
CID 113026753
4-fluoro-2-methyl-N-[6-(2-methylpropylamino)-3-pyridinyl]benzenesulfonamide
CID 113009667
N-[6-[2-(cyclohexen-1-yl)ethylamino]-3-pyridinyl]-2,5-dimethylbenzenesulfonamide
CID 113010296
N-[6-(4-fluoroanilino)pyridazin-3-yl]-2,4-dimethylbenzenesulfonamide
CID 113047318
N-[5-(2,4-difluoroanilino)-2-pyridinyl]-2,4-dimethylbenzenesulfonamide
CID 113036484
N-[6-[4-(dimethylamino)anilino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide
CID 113020920
2,4,6-trimethyl-N-[6-[(4-methylphenyl)methylamino]-3-pyridinyl]benzenesulfonamide
CID 113011825
2,4-dimethyl-N-[5-(prop-2-enylamino)-2-pyridinyl]benzenesulfonamide
CID 113023907
2,4-dimethyl-N-[5-[(2-methylphenyl)methylamino]-2-pyridinyl]benzenesulfonamide
CID 113026553
4-methoxy-N-[6-(2-methoxyethylamino)-3-pyridinyl]-2-methylbenzenesulfonamide
CID 113010409

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide (CID 113013339) is N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(NCCc3ccc(F)cc3)nc2)c(C)c1.
What is the InChIKey of N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide?
The InChIKey is YRXGUQIKFKBIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-15-3-9-20(16(2)13-15)28(26,27)25-19-8-10-21(24-14-19)23-12-11-17-4-6-18(22)7-5-17/h3-10,13-14,25H,11-12H2,1-2H3,(H,23,24).
What are the key properties of N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide?
N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide has a molecular weight of 399.49 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(4-fluorophenyl)ethylamino]-3-pyridinyl]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 113013339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).