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

C22H25ClFN5O3S — CID 68675321

IUPAC2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCCN(C)C)c(Cl)c3)n2)cc1F
InChIInChI=1S/C22H25ClFN5O3S/c1-29(2)12-4-10-26-33(30,31)21-8-6-16(14-17(21)23)27-22-25-11-9-19(28-22)15-5-7-20(32-3)18(24)13-15/h5-9,11,13-14,26H,4,10,12H2,1-3H3,(H,25,27,28)
InChIKeyUVGBOFGIVYQWDL-UHFFFAOYSA-N
MW493.99 g/mol
LogP3.92
Rot. Bonds10

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

2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 68675321) has the molecular formula C22H25ClFN5O3S and a molecular weight of 493.99 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID68675321
Molecular FormulaC22H25ClFN5O3S
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)NCCCN(C)C)c(Cl)c3)n2)cc1F
InChIInChI=1S/C22H25ClFN5O3S/c1-29(2)12-4-10-26-33(30,31)21-8-6-16(14-17(21)23)27-22-25-11-9-19(28-22)15-5-7-20(32-3)18(24)13-15/h5-9,11,13-14,26H,4,10,12H2,1-3H3,(H,25,27,28)
InChIKeyUVGBOFGIVYQWDL-UHFFFAOYSA-N
XLogP3.92
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.92
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 2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 68675321) is 2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-chloro-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)c(Cl)c3)n2)cc1F.
What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is UVGBOFGIVYQWDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S/c1-29(2)12-4-10-26-33(30,31)21-8-6-16(14-17(21)23)27-22-25-11-9-19(28-22)15-5-7-20(32-3)18(24)13-15/h5-9,11,13-14,26H,4,10,12H2,1-3H3,(H,25,27,28).
What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 493.99 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(dimethylamino)propyl]-4-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 68675321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).