N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide

C27H26N4O4S — CID 11352596

IUPACN-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide
SMILESCOc1cccc(-c2cc(NS(C)(=O)=O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H26N4O4S/c1-31-18-29-16-26(31)27(20-9-7-19(15-28)8-10-20)35-17-22-11-12-23(30-36(3,32)33)14-25(22)21-5-4-6-24(13-21)34-2/h4-14,16,18,27,30H,17H2,1-3H3
InChIKeyJEUIGZFCGGXISK-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.65
Rot. Bonds9

About N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide

N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide (PubChem CID 11352596) has the molecular formula C27H26N4O4S and a molecular weight of 502.60 g/mol. Its IUPAC name is N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide
PubChem CID11352596
Molecular FormulaC27H26N4O4S
Molecular Weight502.60 g/mol
Exact Mass502.17
IUPAC NameN-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide
SMILESCOc1cccc(-c2cc(NS(C)(=O)=O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1
InChIInChI=1S/C27H26N4O4S/c1-31-18-29-16-26(31)27(20-9-7-19(15-28)8-10-20)35-17-22-11-12-23(30-36(3,32)33)14-25(22)21-5-4-6-24(13-21)34-2/h4-14,16,18,27,30H,17H2,1-3H3
InChIKeyJEUIGZFCGGXISK-UHFFFAOYSA-N
XLogP4.65
TPSA106.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide (CID 11352596) is N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide is COc1cccc(-c2cc(NS(C)(=O)=O)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)c1.
What is the InChIKey of N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide?
The InChIKey is JEUIGZFCGGXISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O4S/c1-31-18-29-16-26(31)27(20-9-7-19(15-28)8-10-20)35-17-22-11-12-23(30-36(3,32)33)14-25(22)21-5-4-6-24(13-21)34-2/h4-14,16,18,27,30H,17H2,1-3H3.
What are the key properties of N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide?
N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide has a molecular weight of 502.60 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-3-(3-methoxyphenyl)phenyl]methanesulfonamide is sourced from PubChem (CID 11352596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).