N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C22H24F2N4O3S — CID 123172493

IUPACN-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCCCCNc1cc(-c2cnc(OC)c(NS(=O)(=O)c3ccc(F)cc3F)c2)ccc1N
InChIInChI=1S/C22H24F2N4O3S/c1-3-4-9-26-19-10-14(5-7-18(19)25)15-11-20(22(31-2)27-13-15)28-32(29,30)21-8-6-16(23)12-17(21)24/h5-8,10-13,26,28H,3-4,9,25H2,1-2H3
InChIKeySYKOEDZZFJFLIX-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.63
Rot. Bonds9

About N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 123172493) has the molecular formula C22H24F2N4O3S and a molecular weight of 462.52 g/mol. Its IUPAC name is N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID123172493
Molecular FormulaC22H24F2N4O3S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC NameN-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCCCCNc1cc(-c2cnc(OC)c(NS(=O)(=O)c3ccc(F)cc3F)c2)ccc1N
InChIInChI=1S/C22H24F2N4O3S/c1-3-4-9-26-19-10-14(5-7-18(19)25)15-11-20(22(31-2)27-13-15)28-32(29,30)21-8-6-16(23)12-17(21)24/h5-8,10-13,26,28H,3-4,9,25H2,1-2H3
InChIKeySYKOEDZZFJFLIX-UHFFFAOYSA-N
XLogP4.63
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 89304055
N-[5-[2-amino-3-(2-ethylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66800685
2,4-difluoro-N-(2-methoxy-5-pyrazolo[1,5-a]pyridin-5-yl-3-pyridinyl)benzenesulfonamide
CID 86729955
N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123519220
2,4-difluoro-N-[5-(4-fluoro-1-oxo-2H-isoquinolin-7-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 169171469
N-[5-[2-amino-3-(benzenesulfonyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66800571
N-[[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]methyl]acetamide
CID 66806999
N-[5-[2-amino-3-(3-cyanopropyl)benzimidazol-5-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 71131425
N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide
CID 169494474
N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide
CID 170554560
2,4-difluoro-N-[5-(3-iodoimidazo[1,2-a]pyridin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 86718346
N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66800560

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 123172493) is N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is CCCCNc1cc(-c2cnc(OC)c(NS(=O)(=O)c3ccc(F)cc3F)c2)ccc1N.
What is the InChIKey of N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is SYKOEDZZFJFLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O3S/c1-3-4-9-26-19-10-14(5-7-18(19)25)15-11-20(22(31-2)27-13-15)28-32(29,30)21-8-6-16(23)12-17(21)24/h5-8,10-13,26,28H,3-4,9,25H2,1-2H3.
What are the key properties of N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 462.52 g/mol, XLogP of 4.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 123172493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).