N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

C31H36N4O5S2 — CID 139913235

IUPACN-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCNCS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C31H36N4O5S2/c1-23-10-12-25(13-11-23)28-29(35-42(38,39)27-16-14-26(15-17-27)31(2,3)4)33-21-34-30(28)40-19-18-32-22-41(36,37)20-24-8-6-5-7-9-24/h5-17,21,32H,18-20,22H2,1-4H3,(H,33,34,35)
InChIKeyKGSXBKIXFKNDNE-UHFFFAOYSA-N
MW608.79 g/mol
LogP5.09
Rot. Bonds12

About N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide

N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (PubChem CID 139913235) has the molecular formula C31H36N4O5S2 and a molecular weight of 608.79 g/mol. Its IUPAC name is N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
PubChem CID139913235
Molecular FormulaC31H36N4O5S2
Molecular Weight608.79 g/mol
Exact Mass608.21
IUPAC NameN-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCNCS(=O)(=O)Cc2ccccc2)cc1
InChIInChI=1S/C31H36N4O5S2/c1-23-10-12-25(13-11-23)28-29(35-42(38,39)27-16-14-26(15-17-27)31(2,3)4)33-21-34-30(28)40-19-18-32-22-41(36,37)20-24-8-6-5-7-9-24/h5-17,21,32H,18-20,22H2,1-4H3,(H,33,34,35)
InChIKeyKGSXBKIXFKNDNE-UHFFFAOYSA-N
XLogP5.09
TPSA127.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.79
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[5-(4-methylphenyl)-6-(2-pyridin-2-yloxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 173316064
4-tert-butyl-N-[5-(4-methylphenyl)-6-[2-(5-pyridin-2-ylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]benzenesulfonamide
CID 11767155
N-[6-[2-[(5-amino-2-pyridinyl)oxy]ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide
CID 19689480
4-tert-butyl-N-[6-[2-(5-ethylsulfanylpyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19689477
4-tert-butyl-N-[5-(4-methylphenyl)-2-methylsulfanyl-6-(2-phenylmethoxyethoxy)pyrimidin-4-yl]benzenesulfonamide
CID 18931087
N-[6-(2-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 11091234
4-tert-butyl-N-[6-[4-(4,6-dimethoxypyrimidin-2-yl)oxybut-2-ynoxy]-5-(4-methylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 10282269
4-chloro-N-[6-(2-hydroxyethoxy)-5-(4-phenylphenyl)pyrimidin-4-yl]benzenesulfonamide
CID 19735421
N-[6-[2-(4-bromophenoxy)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-butylbenzenesulfonamide
CID 142641860
CID 67849083
CID 67849083
4-methyl-N-[3-(2-phenoxyethoxy)pyrazin-2-yl]benzenesulfonamide
CID 23075750
N-[6-(1-hydroxyethoxy)-5-(4-methylphenyl)pyrimidin-4-yl]-4-propan-2-ylbenzenesulfonamide
CID 142638406

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The IUPAC name of N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide (CID 139913235) is N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide.
What is the SMILES notation for N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The canonical SMILES for N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)ncnc2OCCNCS(=O)(=O)Cc2ccccc2)cc1.
What is the InChIKey of N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
The InChIKey is KGSXBKIXFKNDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O5S2/c1-23-10-12-25(13-11-23)28-29(35-42(38,39)27-16-14-26(15-17-27)31(2,3)4)33-21-34-30(28)40-19-18-32-22-41(36,37)20-24-8-6-5-7-9-24/h5-17,21,32H,18-20,22H2,1-4H3,(H,33,34,35).
What are the key properties of N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide?
N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide has a molecular weight of 608.79 g/mol, XLogP of 5.09, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(benzylsulfonylmethylamino)ethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]-4-tert-butylbenzenesulfonamide is sourced from PubChem (CID 139913235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).