4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide

C21H21N5O3S2 — CID 171989712

IUPAC4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2nc(SC(C)C)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc1
InChIInChI=1S/C21H21N5O3S2/c1-13(2)30-21-25-19(14-4-8-16(29-3)9-5-14)18(12-22)20(26-21)24-15-6-10-17(11-7-15)31(23,27)28/h4-11,13H,1-3H3,(H2,23,27,28)(H,24,25,26)
InChIKeyDPQXMRZWRIOASW-UHFFFAOYSA-N
MW455.57 g/mol
LogP3.92
Rot. Bonds7

About 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide

4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 171989712) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID171989712
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2nc(SC(C)C)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc1
InChIInChI=1S/C21H21N5O3S2/c1-13(2)30-21-25-19(14-4-8-16(29-3)9-5-14)18(12-22)20(26-21)24-15-6-10-17(11-7-15)31(23,27)28/h4-11,13H,1-3H3,(H2,23,27,28)(H,24,25,26)
InChIKeyDPQXMRZWRIOASW-UHFFFAOYSA-N
XLogP3.92
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-[[5-cyano-2-propan-2-ylsulfanyl-6-(3,4,5-trimethoxyphenyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 163196736
4-[[5-cyano-6-(4-fluorophenyl)-2-(3-methylbutylsulfanyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 171989690
4-(3-aminophenyl)-6-(4-methoxyanilino)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 166642744
4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
CID 155927947
4-(3-methoxyanilino)-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 7718759
4-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 11667571
4-[[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]amino]-N-pyrimidin-2-ylbenzenesulfonamide
CID 71473240
ethyl 4-[[5-cyano-6-(4-methylphenyl)-2-methylsulfanylpyrimidin-4-yl]amino]benzoate
CID 7718754
N-[4-(4-chlorophenyl)-5-cyano-6-(4-methylanilino)pyrimidin-2-yl]-4-methylbenzenesulfonamide
CID 172636407
2-(4-methoxyanilino)-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135491607
4-anilino-6-(4-methylphenyl)-2-methylsulfanylpyrimidine-5-carbonitrile
CID 15630605
4-anilino-2-(2-methylpropylsulfanyl)-6-phenylpyrimidine-5-carbonitrile
CID 167713852

Frequently Asked Questions

What is the IUPAC name of 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide (CID 171989712) is 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide is COc1ccc(-c2nc(SC(C)C)nc(Nc3ccc(S(N)(=O)=O)cc3)c2C#N)cc1.
What is the InChIKey of 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is DPQXMRZWRIOASW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-13(2)30-21-25-19(14-4-8-16(29-3)9-5-14)18(12-22)20(26-21)24-15-6-10-17(11-7-15)31(23,27)28/h4-11,13H,1-3H3,(H2,23,27,28)(H,24,25,26).
What are the key properties of 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide?
4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 455.57 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-cyano-6-(4-methoxyphenyl)-2-propan-2-ylsulfanylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171989712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).