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

C31H35N3O4S2 — CID 18931087

IUPAC4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(C)cc2)c(OCCOCc2ccccc2)n1
InChIInChI=1S/C31H35N3O4S2/c1-22-11-13-24(14-12-22)27-28(34-40(35,36)26-17-15-25(16-18-26)31(2,3)4)32-30(39-5)33-29(27)38-20-19-37-21-23-9-7-6-8-10-23/h6-18H,19-21H2,1-5H3,(H,32,33,34)
InChIKeyGTTQBBDNDSHXNP-UHFFFAOYSA-N
MW577.77 g/mol
LogP6.87
Rot. Bonds11

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

4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 18931087) has the molecular formula C31H35N3O4S2 and a molecular weight of 577.77 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide
PubChem CID18931087
Molecular FormulaC31H35N3O4S2
Molecular Weight577.77 g/mol
Exact Mass577.21
IUPAC Name4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide
SMILESCSc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(C)cc2)c(OCCOCc2ccccc2)n1
InChIInChI=1S/C31H35N3O4S2/c1-22-11-13-24(14-12-22)27-28(34-40(35,36)26-17-15-25(16-18-26)31(2,3)4)32-30(39-5)33-29(27)38-20-19-37-21-23-9-7-6-8-10-23/h6-18H,19-21H2,1-5H3,(H,32,33,34)
InChIKeyGTTQBBDNDSHXNP-UHFFFAOYSA-N
XLogP6.87
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.77
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 139913235
4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 173316064
4-tert-butyl-N-[3-(2-ethoxyethoxy)-1-methyl-4-(4-methylphenyl)pyrazol-5-yl]benzenesulfonamide
CID 22281930
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-pyridin-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 11767155
4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19689477
N-[6-[2-[(5-amino-2-pyridinyl)oxy]ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19689480
4-methyl-N-[3-(2-phenoxyethoxy)pyrazin-2-yl]benzenesulfonamide
CID 23075750
N-[3-(2-cyclopropylethoxy)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 23075854
4-methyl-N-[3-[(4-methylphenyl)methoxy]pyrazin-2-yl]benzenesulfonamide
CID 23075772
4-tert-butyl-N-[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]benzenesulfonamide
CID 19432649
4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 10282269
4-methyl-N-[3-(2-pyridin-4-ylethoxy)quinoxalin-2-yl]benzenesulfonamide
CID 23076027

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide (CID 18931087) is 4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide is CSc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(C)cc2)c(OCCOCc2ccccc2)n1.
What is the InChIKey of 4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is GTTQBBDNDSHXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O4S2/c1-22-11-13-24(14-12-22)27-28(34-40(35,36)26-17-15-25(16-18-26)31(2,3)4)32-30(39-5)33-29(27)38-20-19-37-21-23-9-7-6-8-10-23/h6-18H,19-21H2,1-5H3,(H,32,33,34).
What are the key properties of 4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide?
4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 577.77 g/mol, XLogP of 6.87, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 18931087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).