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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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).