N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

C22H26FN5O3S — CID 25050033

IUPACN-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCCN(C)C)cc3)n2)cc1F
InChIInChI=1S/C22H26FN5O3S/c1-28(2)14-4-12-25-32(29,30)18-8-6-17(7-9-18)26-22-24-13-11-20(27-22)16-5-10-21(31-3)19(23)15-16/h5-11,13,15,25H,4,12,14H2,1-3H3,(H,24,26,27)
InChIKeyAXKXIEBMLJYNIC-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.26
Rot. Bonds10

About N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25050033) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25050033
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC NameN-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCCN(C)C)cc3)n2)cc1F
InChIInChI=1S/C22H26FN5O3S/c1-28(2)14-4-12-25-32(29,30)18-8-6-17(7-9-18)26-22-24-13-11-20(27-22)16-5-10-21(31-3)19(23)15-16/h5-11,13,15,25H,4,12,14H2,1-3H3,(H,24,26,27)
InChIKeyAXKXIEBMLJYNIC-UHFFFAOYSA-N
XLogP3.26
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 25050033) is N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is COc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCCN(C)C)cc3)n2)cc1F.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is AXKXIEBMLJYNIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-28(2)14-4-12-25-32(29,30)18-8-6-17(7-9-18)26-22-24-13-11-20(27-22)16-5-10-21(31-3)19(23)15-16/h5-11,13,15,25H,4,12,14H2,1-3H3,(H,24,26,27).
What are the key properties of N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 459.55 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25050033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).