N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide

C22H22N6O3S — CID 121074012

IUPACN-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
SMILESCc1nccn1-c1cc(NCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)ncn1
InChIInChI=1S/C22H22N6O3S/c1-17-23-13-14-28(17)22-15-21(25-16-26-22)24-11-12-27-32(29,30)20-9-7-19(8-10-20)31-18-5-3-2-4-6-18/h2-10,13-16,27H,11-12H2,1H3,(H,24,25,26)
InChIKeyFFHPABIADAYCCC-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.15
Rot. Bonds9

About N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide

N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide (PubChem CID 121074012) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
PubChem CID121074012
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC NameN-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide
SMILESCc1nccn1-c1cc(NCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)ncn1
InChIInChI=1S/C22H22N6O3S/c1-17-23-13-14-28(17)22-15-21(25-16-26-22)24-11-12-27-32(29,30)20-9-7-19(8-10-20)31-18-5-3-2-4-6-18/h2-10,13-16,27H,11-12H2,1H3,(H,24,25,26)
InChIKeyFFHPABIADAYCCC-UHFFFAOYSA-N
XLogP3.15
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-ethoxy-3-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122290992
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]naphthalene-1-sulfonamide
CID 122290996
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 121073997
3-chloro-2-methyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122290976
4-phenoxy-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122314206
N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 121074870
1,3,5-trimethyl-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]pyrazole-4-sulfonamide
CID 122291000
N-[2-[(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)amino]ethyl]-4-phenoxybenzenesulfonamide
CID 122326376
N-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]-4-phenylbenzenesulfonamide
CID 121135336
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenylbenzenesulfonamide
CID 122328620
1-(3-chlorophenyl)-N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 122291027
4-butoxy-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 122328610

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide?
The IUPAC name of N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide (CID 121074012) is N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide?
The canonical SMILES for N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide is Cc1nccn1-c1cc(NCCNS(=O)(=O)c2ccc(Oc3ccccc3)cc2)ncn1.
What is the InChIKey of N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide?
The InChIKey is FFHPABIADAYCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-17-23-13-14-28(17)22-15-21(25-16-26-22)24-11-12-27-32(29,30)20-9-7-19(8-10-20)31-18-5-3-2-4-6-18/h2-10,13-16,27H,11-12H2,1H3,(H,24,25,26).
What are the key properties of N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide?
N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 3.15, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-phenoxybenzenesulfonamide is sourced from PubChem (CID 121074012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).