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

C31H31N5O4S2 — CID 11093237

IUPAC4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc3ccccc3c2)nc1
InChIInChI=1S/C31H31N5O4S2/c1-31(2,3)24-11-13-26(14-12-24)42(37,38)36-28-27(23-10-9-21-7-5-6-8-22(21)17-23)29(35-20-34-28)39-15-16-40-30-32-18-25(41-4)19-33-30/h5-14,17-20H,15-16H2,1-4H3,(H,34,35,36)
InChIKeyTVXAWYDKBYREKO-UHFFFAOYSA-N
MW601.75 g/mol
LogP6.36
Rot. Bonds10

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

4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide (PubChem CID 11093237) has the molecular formula C31H31N5O4S2 and a molecular weight of 601.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide
PubChem CID11093237
Molecular FormulaC31H31N5O4S2
Molecular Weight601.75 g/mol
Exact Mass601.18
IUPAC Name4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide
SMILESCSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc3ccccc3c2)nc1
InChIInChI=1S/C31H31N5O4S2/c1-31(2,3)24-11-13-26(14-12-24)42(37,38)36-28-27(23-10-9-21-7-5-6-8-22(21)17-23)29(35-20-34-28)39-15-16-40-30-32-18-25(41-4)19-33-30/h5-14,17-20H,15-16H2,1-4H3,(H,34,35,36)
InChIKeyTVXAWYDKBYREKO-UHFFFAOYSA-N
XLogP6.36
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide (CID 11093237) is 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide is CSc1cnc(OCCOc2ncnc(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)c2-c2ccc3ccccc3c2)nc1.
What is the InChIKey of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide?
The InChIKey is TVXAWYDKBYREKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O4S2/c1-31(2,3)24-11-13-26(14-12-24)42(37,38)36-28-27(23-10-9-21-7-5-6-8-22(21)17-23)29(35-20-34-28)39-15-16-40-30-32-18-25(41-4)19-33-30/h5-14,17-20H,15-16H2,1-4H3,(H,34,35,36).
What are the key properties of 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide has a molecular weight of 601.75 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]-5-naphthalen-2-ylpyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11093237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).