N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide

C22H25N3O4S — CID 142638406

IUPACN-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)C)cc3)ncnc2OC(C)O)cc1
InChIInChI=1S/C22H25N3O4S/c1-14(2)17-9-11-19(12-10-17)30(27,28)25-21-20(18-7-5-15(3)6-8-18)22(24-13-23-21)29-16(4)26/h5-14,16,26H,1-4H3,(H,23,24,25)
InChIKeyFMQNLDBHNIJSIW-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.09
Rot. Bonds7

About N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide

N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide (PubChem CID 142638406) has the molecular formula C22H25N3O4S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
PubChem CID142638406
Molecular FormulaC22H25N3O4S
Molecular Weight427.53 g/mol
Exact Mass427.16
IUPAC NameN-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)C)cc3)ncnc2OC(C)O)cc1
InChIInChI=1S/C22H25N3O4S/c1-14(2)17-9-11-19(12-10-17)30(27,28)25-21-20(18-7-5-15(3)6-8-18)22(24-13-23-21)29-16(4)26/h5-14,16,26H,1-4H3,(H,23,24,25)
InChIKeyFMQNLDBHNIJSIW-UHFFFAOYSA-N
XLogP4.09
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 11091234
N-[6-(1-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 19095729
4-chloro-N-[6-chloro-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19735305
N-[6-chloro-5-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 19735304
N-[6-chloro-5-(4-propan-2-ylphenyl)pyrimidin-4-yl]-4-cyclopentylbenzenesulfonamide
CID 19735274
4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 173316064
N-[5-(4-chlorophenyl)-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-fluorobenzenesulfonamide
CID 19735478
4-chloro-N-[6-(2-hydroxyethoxy)-5-(4-phenylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19735421
4-methyl-N-[3-(1-phenylethoxy)pyrazin-2-yl]benzenesulfonamide
CID 23076143
4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19689477
N-[6-[2-[(5-amino-2-pyridinyl)oxy]ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19689480
N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide
CID 142641860

Frequently Asked Questions

What is the IUPAC name of N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide (CID 142638406) is N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)C)cc3)ncnc2OC(C)O)cc1.
What is the InChIKey of N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
The InChIKey is FMQNLDBHNIJSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4S/c1-14(2)17-9-11-19(12-10-17)30(27,28)25-21-20(18-7-5-15(3)6-8-18)22(24-13-23-21)29-16(4)26/h5-14,16,26H,1-4H3,(H,23,24,25).
What are the key properties of N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide?
N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide has a molecular weight of 427.53 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 142638406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).