methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate

C25H31N3O4S — CID 54262180

IUPACmethyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate
SMILESCCCCc1ccc(CN(Cc2cccc(CC(=O)OC)c2)S(=O)(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C25H31N3O4S/c1-4-5-7-20-10-12-21(13-11-20)16-28(33(30,31)24-18-27(2)19-26-24)17-23-9-6-8-22(14-23)15-25(29)32-3/h6,8-14,18-19H,4-5,7,15-17H2,1-3H3
InChIKeyREGSUPQUIQJOAP-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.87
Rot. Bonds11

About methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate

methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate (PubChem CID 54262180) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate
PubChem CID54262180
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Namemethyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate
SMILESCCCCc1ccc(CN(Cc2cccc(CC(=O)OC)c2)S(=O)(=O)c2cn(C)cn2)cc1
InChIInChI=1S/C25H31N3O4S/c1-4-5-7-20-10-12-21(13-11-20)16-28(33(30,31)24-18-27(2)19-26-24)17-23-9-6-8-22(14-23)15-25(29)32-3/h6,8-14,18-19H,4-5,7,15-17H2,1-3H3
InChIKeyREGSUPQUIQJOAP-UHFFFAOYSA-N
XLogP3.87
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[ethyl-(1-methylimidazol-4-yl)sulfonylamino]propanoate
CID 62373306
N-(3-aminopropyl)-N-benzyl-1-methylimidazole-4-sulfonamide
CID 107366734
2-[3-[[(4-butylphenyl)methyl-propylsulfonylamino]methyl]phenyl]acetic acid
CID 22246825
methyl 2-(4-butylphenyl)acetate
CID 10442975
2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride
CID 69292347
2-[3-[[(4-butylphenyl)methyl-(4-cyanophenyl)sulfonylamino]methyl]phenyl]acetic acid
CID 18376238
N-butyl-N-(2-hydroxyethyl)-1-methylimidazole-4-sulfonamide
CID 62375463
methyl 2-(3-propylphenyl)acetate
CID 89333992
methyl 2-[3-[[methylsulfonyl-[(4-propan-2-yloxyphenyl)methyl]amino]methyl]phenyl]acetate
CID 57018824
methyl 2-[5-[[(4-butylphenyl)methyl-methylsulfonylamino]methyl]thiophen-2-yl]acetate
CID 54135951
methyl 2-[4-[2-[(4-butylphenyl)methyl-methylsulfonylamino]ethyl]phenyl]acetate;methyl 2-[4-[2-(methanesulfonamido)ethyl]phenyl]acetate
CID 157328859
N-benzyl-N-[(1-hydroxycyclopentyl)methyl]-1-methylimidazole-4-sulfonamide
CID 75394736

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate (CID 54262180) is methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate is CCCCc1ccc(CN(Cc2cccc(CC(=O)OC)c2)S(=O)(=O)c2cn(C)cn2)cc1.
What is the InChIKey of methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate?
The InChIKey is REGSUPQUIQJOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-4-5-7-20-10-12-21(13-11-20)16-28(33(30,31)24-18-27(2)19-26-24)17-23-9-6-8-22(14-23)15-25(29)32-3/h6,8-14,18-19H,4-5,7,15-17H2,1-3H3.
What are the key properties of methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate?
methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate has a molecular weight of 469.61 g/mol, XLogP of 3.87, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(4-butylphenyl)methyl-(1-methylimidazol-4-yl)sulfonylamino]methyl]phenyl]acetate is sourced from PubChem (CID 54262180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).