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

C28H31N5O5S2 — CID 10918938

IUPAC4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(SC)cn2)cc1
InChIInChI=1S/C28H31N5O5S2/c1-28(2,3)20-8-12-23(13-9-20)40(34,35)33-25-24(19-6-10-21(36-4)11-7-19)26(32-18-31-25)37-14-15-38-27-29-16-22(39-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)
InChIKeyMKLATGLZQJYGTE-UHFFFAOYSA-N
MW581.72 g/mol
LogP5.22
Rot. Bonds11

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

4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (PubChem CID 10918938) has the molecular formula C28H31N5O5S2 and a molecular weight of 581.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
PubChem CID10918938
Molecular FormulaC28H31N5O5S2
Molecular Weight581.72 g/mol
Exact Mass581.18
IUPAC Name4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
SMILESCOc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(SC)cn2)cc1
InChIInChI=1S/C28H31N5O5S2/c1-28(2,3)20-8-12-23(13-9-20)40(34,35)33-25-24(19-6-10-21(36-4)11-7-19)26(32-18-31-25)37-14-15-38-27-29-16-22(39-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33)
InChIKeyMKLATGLZQJYGTE-UHFFFAOYSA-N
XLogP5.22
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.72
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide (CID 10918938) is 4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is COc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(SC)cn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is MKLATGLZQJYGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O5S2/c1-28(2,3)20-8-12-23(13-9-20)40(34,35)33-25-24(19-6-10-21(36-4)11-7-19)26(32-18-31-25)37-14-15-38-27-29-16-22(39-5)17-30-27/h6-13,16-18H,14-15H2,1-5H3,(H,31,32,33).
What are the key properties of 4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 581.72 g/mol, XLogP of 5.22, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(4-methoxyphenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 10918938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).