4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide

C26H29N5O4S3 — CID 11731472

IUPAC4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)s2)nc1
InChIInChI=1S/C26H29N5O4S3/c1-17-6-11-21(37-17)22-23(31-38(32,33)20-9-7-18(8-10-20)26(2,3)4)29-16-30-24(22)34-12-13-35-25-27-14-19(36-5)15-28-25/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31)
InChIKeyNZXFROYSERACSM-UHFFFAOYSA-N
MW571.75 g/mol
LogP5.58
Rot. Bonds10

About 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide

4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11731472) has the molecular formula C26H29N5O4S3 and a molecular weight of 571.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID11731472
Molecular FormulaC26H29N5O4S3
Molecular Weight571.75 g/mol
Exact Mass571.14
IUPAC Name4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)s2)nc1
InChIInChI=1S/C26H29N5O4S3/c1-17-6-11-21(37-17)22-23(31-38(32,33)20-9-7-18(8-10-20)26(2,3)4)29-16-30-24(22)34-12-13-35-25-27-14-19(36-5)15-28-25/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31)
InChIKeyNZXFROYSERACSM-UHFFFAOYSA-N
XLogP5.58
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.75
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide (CID 11731472) is 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc(C)s2)nc1.
What is the InChIKey of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is NZXFROYSERACSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S3/c1-17-6-11-21(37-17)22-23(31-38(32,33)20-9-7-18(8-10-20)26(2,3)4)29-16-30-24(22)34-12-13-35-25-27-14-19(36-5)15-28-25/h6-11,14-16H,12-13H2,1-5H3,(H,29,30,31).
What are the key properties of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 571.75 g/mol, XLogP of 5.58, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(5-methylthiophen-2-yl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11731472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).