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

C22H26FN5O3S — CID 25070115

IUPAC4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(N(CCCN(C)C)c3ccc(S(N)(=O)=O)cc3)n2)cc1F
InChIInChI=1S/C22H26FN5O3S/c1-27(2)13-4-14-28(17-6-8-18(9-7-17)32(24,29)30)22-25-12-11-20(26-22)16-5-10-21(31-3)19(23)15-16/h5-12,15H,4,13-14H2,1-3H3,(H2,24,29,30)
InChIKeyJKNNWZMKDCVRJS-UHFFFAOYSA-N
MW459.55 g/mol
LogP3.03
Rot. Bonds9

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

4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25070115) has the molecular formula C22H26FN5O3S and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25070115
Molecular FormulaC22H26FN5O3S
Molecular Weight459.55 g/mol
Exact Mass459.17
IUPAC Name4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(N(CCCN(C)C)c3ccc(S(N)(=O)=O)cc3)n2)cc1F
InChIInChI=1S/C22H26FN5O3S/c1-27(2)13-4-14-28(17-6-8-18(9-7-17)32(24,29)30)22-25-12-11-20(26-22)16-5-10-21(31-3)19(23)15-16/h5-12,15H,4,13-14H2,1-3H3,(H2,24,29,30)
InChIKeyJKNNWZMKDCVRJS-UHFFFAOYSA-N
XLogP3.03
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]methanamine
CID 82475463
4-[2-(dimethylamino)ethoxy]-3-fluorobenzenesulfonamide
CID 82921210
4-[2-butoxy-6-(3-fluoro-4-methoxyphenyl)-3-(hydroxymethyl)-4-pyridinyl]benzenesulfonamide
CID 23218036
4-[5-(3-fluoro-4-methoxyphenyl)cyclopenta-1,4-dien-1-yl]benzenesulfonamide
CID 23370587
4-[2-(3-fluoro-4-methoxyphenyl)phenyl]benzenesulfonamide
CID 10808251
2-amino-2-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]ethanol
CID 116902164
4-[3-(3-fluoro-4-methoxyphenyl)-5-methyl-1,2-thiazol-4-yl]benzenesulfonamide
CID 67578397
[4-(3-fluoro-4-methoxyphenyl)-5-(4-sulfamoylphenyl)-1,3-oxazol-2-yl] N-butyl-N-hydroxycarbamodithioate
CID 22505481
4-[[[4-[4-[2-(dimethylamino)ethoxy]-3-fluorophenyl]pyrimidin-2-yl]amino]methyl]benzoic acid
CID 58930536
4-[3-[(3-fluoro-4-methoxyphenyl)methyl]-5-methyl-1,2-oxazol-4-yl]benzenesulfonamide
CID 174394333
4-[5-(3-fluoro-4-methoxyphenyl)-3-(1-fluoro-1-phosphanylethyl)pyrazol-1-yl]benzenesulfonamide
CID 143009192
4-[3-(3-fluoro-4-methoxyphenyl)-4-(4-sulfamoylphenyl)thiophen-2-yl]-N-hydroxybutanamide
CID 87973585

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 25070115) is 4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is COc1ccc(-c2ccnc(N(CCCN(C)C)c3ccc(S(N)(=O)=O)cc3)n2)cc1F.
What is the InChIKey of 4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is JKNNWZMKDCVRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O3S/c1-27(2)13-4-14-28(17-6-8-18(9-7-17)32(24,29)30)22-25-12-11-20(26-22)16-5-10-21(31-3)19(23)15-16/h5-12,15H,4,13-14H2,1-3H3,(H2,24,29,30).
What are the key properties of 4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 459.55 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propyl-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25070115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).