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

C21H21F2IN4O3S — CID 89304055

IUPACN-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc(N)c(NCCCI)c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2IN4O3S/c1-31-21-19(28-32(29,30)20-6-4-15(22)11-16(20)23)10-14(12-27-21)13-3-5-17(25)18(9-13)26-8-2-7-24/h3-6,9-12,26,28H,2,7-8,25H2,1H3
InChIKeyBEZXICIHNQQEOL-UHFFFAOYSA-N
MW574.39 g/mol
LogP4.66
Rot. Bonds9

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

N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 89304055) has the molecular formula C21H21F2IN4O3S and a molecular weight of 574.39 g/mol. Its IUPAC name is N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID89304055
Molecular FormulaC21H21F2IN4O3S
Molecular Weight574.39 g/mol
Exact Mass574.03
IUPAC NameN-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccc(N)c(NCCCI)c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C21H21F2IN4O3S/c1-31-21-19(28-32(29,30)20-6-4-15(22)11-16(20)23)10-14(12-27-21)13-3-5-17(25)18(9-13)26-8-2-7-24/h3-6,9-12,26,28H,2,7-8,25H2,1H3
InChIKeyBEZXICIHNQQEOL-UHFFFAOYSA-N
XLogP4.66
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.39
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[4-amino-3-(butylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123172493
N-[5-[2-amino-3-(methanesulfonamidomethyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 123519220
2,4-difluoro-N-[5-(3-iodoimidazo[1,2-a]pyridin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide
CID 86718346
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-(2-ethylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66800685
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
2,4-difluoro-N-(2-methoxy-5-pyrazolo[1,5-a]pyridin-5-yl-3-pyridinyl)benzenesulfonamide
CID 86729955
N-[5-[2-amino-3-(2-methoxy-5-propan-2-ylphenyl)quinolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
CID 66800560
3-[2-amino-6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]quinolin-3-yl]prop-2-enoic acid
CID 77170492
N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide
CID 170554560

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 89304055) is N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccc(N)c(NCCCI)c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is BEZXICIHNQQEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2IN4O3S/c1-31-21-19(28-32(29,30)20-6-4-15(22)11-16(20)23)10-14(12-27-21)13-3-5-17(25)18(9-13)26-8-2-7-24/h3-6,9-12,26,28H,2,7-8,25H2,1H3.
What are the key properties of N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[4-amino-3-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 574.39 g/mol, XLogP of 4.66, 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-(3-iodopropylamino)phenyl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 89304055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).