N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide

C32H43N3O5S — CID 66833874

IUPACN-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C32H43N3O5S/c1-30(2,3)26-19-23(25-20-33-29(40-32(7,8)9)34-28(25)39-31(4,5)6)18-22(27(26)38-10)15-12-21-13-16-24(17-14-21)35-41(11,36)37/h12-20,35H,1-11H3/b15-12+
InChIKeyYIOMNMJMMVQCID-NTCAYCPXSA-N
MW581.78 g/mol
LogP7.35
Rot. Bonds8

About N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide

N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (PubChem CID 66833874) has the molecular formula C32H43N3O5S and a molecular weight of 581.78 g/mol. Its IUPAC name is N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
PubChem CID66833874
Molecular FormulaC32H43N3O5S
Molecular Weight581.78 g/mol
Exact Mass581.29
IUPAC NameN-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide
SMILESCOc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C32H43N3O5S/c1-30(2,3)26-19-23(25-20-33-29(40-32(7,8)9)34-28(25)39-31(4,5)6)18-22(27(26)38-10)15-12-21-13-16-24(17-14-21)35-41(11,36)37/h12-20,35H,1-11H3/b15-12+
InChIKeyYIOMNMJMMVQCID-NTCAYCPXSA-N
XLogP7.35
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.78
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 488789
CID 488789
CID 6478571
CID 6478571
CID 6478572
CID 6478572
CID 488767
CID 488767
CID 58560584
CID 58560584
CID 141509151
CID 141509151
CID 157385271
CID 157385271
CID 159338919
CID 159338919
CID 159861879
CID 159861879
CID 160089099
CID 160089099
CID 160641297
CID 160641297
CID 160869289
CID 160869289

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide (CID 66833874) is N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cnc(OC(C)(C)C)nc2OC(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
The InChIKey is YIOMNMJMMVQCID-NTCAYCPXSA-N. The full InChI is InChI=1S/C32H43N3O5S/c1-30(2,3)26-19-23(25-20-33-29(40-32(7,8)9)34-28(25)39-31(4,5)6)18-22(27(26)38-10)15-12-21-13-16-24(17-14-21)35-41(11,36)37/h12-20,35H,1-11H3/b15-12+.
What are the key properties of N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide?
N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide has a molecular weight of 581.78 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-2-[5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-3-tert-butyl-2-methoxyphenyl]ethenyl]phenyl]methanesulfonamide is sourced from PubChem (CID 66833874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).