4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide

C23H25N5O5S2 — CID 163196736

IUPAC4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1cc(-c2nc(SC(C)C)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H25N5O5S2/c1-13(2)34-23-27-20(14-10-18(31-3)21(33-5)19(11-14)32-4)17(12-24)22(28-23)26-15-6-8-16(9-7-15)35(25,29)30/h6-11,13H,1-5H3,(H2,25,29,30)(H,26,27,28)
InChIKeyRTFWWQCTXXNRJF-UHFFFAOYSA-N
MW515.62 g/mol
LogP3.93
Rot. Bonds9

About 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide

4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 163196736) has the molecular formula C23H25N5O5S2 and a molecular weight of 515.62 g/mol. Its IUPAC name is 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID163196736
Molecular FormulaC23H25N5O5S2
Molecular Weight515.62 g/mol
Exact Mass515.13
IUPAC Name4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1cc(-c2nc(SC(C)C)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc(OC)c1OC
InChIInChI=1S/C23H25N5O5S2/c1-13(2)34-23-27-20(14-10-18(31-3)21(33-5)19(11-14)32-4)17(12-24)22(28-23)26-15-6-8-16(9-7-15)35(25,29)30/h6-11,13H,1-5H3,(H2,25,29,30)(H,26,27,28)
InChIKeyRTFWWQCTXXNRJF-UHFFFAOYSA-N
XLogP3.93
TPSA149.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.62
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
CID 171989712
4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 171989690
4-[[4-amino-6-(3,4,5-trimethoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 139991866
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 4693909
4-(tert-butylamino)-2-(3-methylbutylsulfanyl)-6-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 164517381
4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 166642744
4-[3-(3,4,5-trimethoxyphenyl)-1,2-oxazol-4-yl]benzenesulfonamide
CID 135391735
4-(4-methoxyphenyl)-2-(3-methylbutylsulfanyl)-6-[(2Z)-2-[(3,4,5-trimethoxyphenyl)methylidene]hydrazinyl]pyrimidine-5-carbonitrile
CID 162679157
N-[4-(acetylsulfamoyl)phenyl]-2-[[3-cyano-6-phenyl-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]propanamide
CID 25046357
4-[(5-cyano-2-methylsulfanyl-6-phenylpyrimidin-4-yl)amino]-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzenesulfonamide
CID 82309079
4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
CID 167713852
2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-N-[4-(pyrimidin-2-ylsulfamoyl)phenyl]propanamide
CID 25045820

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide (CID 163196736) is 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide is COc1cc(-c2nc(SC(C)C)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc(OC)c1OC.
What is the InChIKey of 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is RTFWWQCTXXNRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S2/c1-13(2)34-23-27-20(14-10-18(31-3)21(33-5)19(11-14)32-4)17(12-24)22(28-23)26-15-6-8-16(9-7-15)35(25,29)30/h6-11,13H,1-5H3,(H2,25,29,30)(H,26,27,28).
What are the key properties of 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide?
4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 515.62 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 163196736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).