N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide

C27H23N5O3S — CID 10163807

IUPACN-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1
InChIInChI=1S/C27H23N5O3S/c1-19-3-11-24(12-4-19)36(33,34)31-25-13-21(15-29)7-10-23(25)17-35-27(26-16-30-18-32(26)2)22-8-5-20(14-28)6-9-22/h3-13,16,18,27,31H,17H2,1-2H3
InChIKeyDPKDWERTWMZACY-UHFFFAOYSA-N
MW497.58 g/mol
LogP4.58
Rot. Bonds8

About N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide

N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 10163807) has the molecular formula C27H23N5O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide
PubChem CID10163807
Molecular FormulaC27H23N5O3S
Molecular Weight497.58 g/mol
Exact Mass497.15
IUPAC NameN-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1
InChIInChI=1S/C27H23N5O3S/c1-19-3-11-24(12-4-19)36(33,34)31-25-13-21(15-29)7-10-23(25)17-35-27(26-16-30-18-32(26)2)22-8-5-20(14-28)6-9-22/h3-13,16,18,27,31H,17H2,1-2H3
InChIKeyDPKDWERTWMZACY-UHFFFAOYSA-N
XLogP4.58
TPSA120.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(5-cyano-2-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}phenyl)thiophene-2-sulfonamide
CID 9848392
4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-{[(3,5-difluorophenyl)methyl]amino}benzonitrile
CID 11419991
N-(5-cyano-2-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}phenyl)naphthalene-1-sulfonamide
CID 11237934
N-(4-{[(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}-3-(3-methoxyphenyl)phenyl)methanesulfonamide
CID 11352596
5-[(4-Methanesulfonyl-benzyloxy)-(3-methyl-3H-imidazol-4-yl)-methyl]-2''''-methyl-biphenyl-2-carbonitrile
CID 44391770
4-(((2-Amino-4-iodobenzyl)oxy)(1-methyl-1h-imidazol-5-yl)methyl)benzonitrile
CID 12129623
N-[2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]-5-iodophenyl]thiophene-2-sulfonamide
CID 12129624
9-(Benzenesulfonyl)-2-[ethoxy-(3-methylimidazol-4-yl)methyl]carbazole
CID 67618602
4-[(3-Methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile
CID 69983112
4-[(3-Methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-naphthalen-1-ylbenzonitrile;hydrochloride
CID 70132942
4-[(3-Methylimidazol-4-yl)-[(4-methylsulfonylphenyl)methoxy]methyl]-2-(2-methylphenyl)benzonitrile;hydrochloride
CID 70133399
1-(4-cyanophenyl)-2-(1-trityl-1H-imidazol-4-ylmethoxy)ethyl methanesulphonate
CID 86632952

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide (CID 10163807) is N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc(C#N)ccc2COC(c2ccc(C#N)cc2)c2cncn2C)cc1.
What is the InChIKey of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is DPKDWERTWMZACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N5O3S/c1-19-3-11-24(12-4-19)36(33,34)31-25-13-21(15-29)7-10-23(25)17-35-27(26-16-30-18-32(26)2)22-8-5-20(14-28)6-9-22/h3-13,16,18,27,31H,17H2,1-2H3.
What are the key properties of N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide?
N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 497.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-2-[[(4-cyanophenyl)-(3-methylimidazol-4-yl)methoxy]methyl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 10163807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).