N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide

C25H25N5O3S — CID 122324162

IUPACN-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
SMILESCCNc1cc(Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc(C)n1
InChIInChI=1S/C25H25N5O3S/c1-3-26-24-17-25(28-18(2)27-24)29-19-9-11-20(12-10-19)30-34(31,32)23-15-13-22(14-16-23)33-21-7-5-4-6-8-21/h4-17,30H,3H2,1-2H3,(H2,26,27,28,29)
InChIKeyUAVXKRNGISUPPH-UHFFFAOYSA-N
MW475.57 g/mol
LogP5.55
Rot. Bonds9

About N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide (PubChem CID 122324162) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
PubChem CID122324162
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC NameN-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
SMILESCCNc1cc(Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc(C)n1
InChIInChI=1S/C25H25N5O3S/c1-3-26-24-17-25(28-18(2)27-24)29-19-9-11-20(12-10-19)30-34(31,32)23-15-13-22(14-16-23)33-21-7-5-4-6-8-21/h4-17,30H,3H2,1-2H3,(H2,26,27,28,29)
InChIKeyUAVXKRNGISUPPH-UHFFFAOYSA-N
XLogP5.55
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.57
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-iodobenzenesulfonamide
CID 122324445
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
CID 122324391
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-methoxy-2,3-dimethylbenzenesulfonamide
CID 122324173
3-chloro-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-methylbenzenesulfonamide
CID 122324374
N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474846
N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide
CID 122316291
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-5-methylthiophene-2-sulfonamide
CID 122324368
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122297638
4-methoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474850
N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42065482
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122315452

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide (CID 122324162) is N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide is CCNc1cc(Nc2ccc(NS(=O)(=O)c3ccc(Oc4ccccc4)cc3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide?
The InChIKey is UAVXKRNGISUPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-3-26-24-17-25(28-18(2)27-24)29-19-9-11-20(12-10-19)30-34(31,32)23-15-13-22(14-16-23)33-21-7-5-4-6-8-21/h4-17,30H,3H2,1-2H3,(H2,26,27,28,29).
What are the key properties of N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide?
N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide has a molecular weight of 475.57 g/mol, XLogP of 5.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 122324162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).