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

C31H31N5O5S — CID 11050177

IUPAC4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccco3)cn2)cc1
InChIInChI=1S/C31H31N5O5S/c1-21-7-9-22(10-8-21)27-28(36-42(37,38)25-13-11-24(12-14-25)31(2,3)4)34-20-35-29(27)40-16-17-41-30-32-18-23(19-33-30)26-6-5-15-39-26/h5-15,18-20H,16-17H2,1-4H3,(H,34,35,36)
InChIKeyABEGYQBNTPEXRM-UHFFFAOYSA-N
MW585.69 g/mol
LogP6.06
Rot. Bonds10

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

4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 11050177) has the molecular formula C31H31N5O5S and a molecular weight of 585.69 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID11050177
Molecular FormulaC31H31N5O5S
Molecular Weight585.69 g/mol
Exact Mass585.20
IUPAC Name4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccco3)cn2)cc1
InChIInChI=1S/C31H31N5O5S/c1-21-7-9-22(10-8-21)27-28(36-42(37,38)25-13-11-24(12-14-25)31(2,3)4)34-20-35-29(27)40-16-17-41-30-32-18-23(19-33-30)26-6-5-15-39-26/h5-15,18-20H,16-17H2,1-4H3,(H,34,35,36)
InChIKeyABEGYQBNTPEXRM-UHFFFAOYSA-N
XLogP6.06
TPSA129.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.69
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)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-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide (CID 11050177) is 4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCOc2ncc(-c3ccco3)cn2)cc1.
What is the InChIKey of 4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is ABEGYQBNTPEXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O5S/c1-21-7-9-22(10-8-21)27-28(36-42(37,38)25-13-11-24(12-14-25)31(2,3)4)34-20-35-29(27)40-16-17-41-30-32-18-23(19-33-30)26-6-5-15-39-26/h5-15,18-20H,16-17H2,1-4H3,(H,34,35,36).
What are the key properties of 4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[6-[2-[5-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 585.69 g/mol, XLogP of 6.06, 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-(furan-2-yl)pyrimidin-2-yl]oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 11050177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).