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

C27H28ClN5O4S — CID 11766844

IUPAC4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Cl)cn2)cc1
InChIInChI=1S/C27H28ClN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
InChIKeyCFTVGMXKRNMJSN-UHFFFAOYSA-N
MW554.07 g/mol
LogP5.45
Rot. Bonds9

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

4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11766844) has the molecular formula C27H28ClN5O4S and a molecular weight of 554.07 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID11766844
Molecular FormulaC27H28ClN5O4S
Molecular Weight554.07 g/mol
Exact Mass553.16
IUPAC Name4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Cl)cn2)cc1
InChIInChI=1S/C27H28ClN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33)
InChIKeyCFTVGMXKRNMJSN-UHFFFAOYSA-N
XLogP5.45
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (CID 11766844) is 4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(Cl)cn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is CFTVGMXKRNMJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN5O4S/c1-18-5-7-19(8-6-18)23-24(33-38(34,35)22-11-9-20(10-12-22)27(2,3)4)31-17-32-25(23)36-13-14-37-26-29-15-21(28)16-30-26/h5-12,15-17H,13-14H2,1-4H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 554.07 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-[2-(5-chloropyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11766844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).