methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate

C35H33Cl2N3O4S — CID 58231311

IUPACmethyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ccc(S(=O)(=O)Nc2cccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)OC)cc3)c2)cc1
InChIInChI=1S/C35H33Cl2N3O4S/c1-3-4-6-24-11-16-30(17-12-24)45(42,43)39-29-8-5-7-26(19-29)20-34-38-33(31-18-15-28(36)21-32(31)37)23-40(34)22-25-9-13-27(14-10-25)35(41)44-2/h5,7-19,21,23,39H,3-4,6,20,22H2,1-2H3
InChIKeyRQYWDGXOYVGKST-UHFFFAOYSA-N
MW662.64 g/mol
LogP8.43
Rot. Bonds12

About methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate

methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate (PubChem CID 58231311) has the molecular formula C35H33Cl2N3O4S and a molecular weight of 662.64 g/mol. Its IUPAC name is methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate
PubChem CID58231311
Molecular FormulaC35H33Cl2N3O4S
Molecular Weight662.64 g/mol
Exact Mass661.16
IUPAC Namemethyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate
SMILESCCCCc1ccc(S(=O)(=O)Nc2cccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)OC)cc3)c2)cc1
InChIInChI=1S/C35H33Cl2N3O4S/c1-3-4-6-24-11-16-30(17-12-24)45(42,43)39-29-8-5-7-26(19-29)20-34-38-33(31-18-15-28(36)21-32(31)37)23-40(34)22-25-9-13-27(14-10-25)35(41)44-2/h5,7-19,21,23,39H,3-4,6,20,22H2,1-2H3
InChIKeyRQYWDGXOYVGKST-UHFFFAOYSA-N
XLogP8.43
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.64
LogP ≤ 58.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-butyl-N-(3-ethylphenyl)benzenesulfonamide
CID 22773820
N-(3-chlorophenyl)-4-pentylbenzenesulfonamide
CID 3741817
N-[3-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 17388137
methyl 4-[[4-(2,4-dichlorophenyl)-2-[1-(4-hydroxyphenyl)cyclopropyl]imidazol-1-yl]methyl]benzoate
CID 67118127
4-(2,4-dichlorophenyl)-N-[3-(2-hydroxyethyl)phenyl]benzenesulfonamide
CID 25094423
methyl 3-[4-[2-[4-(2,4-dichlorophenyl)-1-[(4-methoxycarbonylphenyl)methyl]imidazol-2-yl]ethenyl]phenyl]benzoate
CID 67049826
methyl 4-[[4-(2,4-dichlorophenyl)-2-[(E)-2-[4-[methyl-[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
CID 58231190
methyl 4-[(4-ethylphenyl)sulfamoyl]benzoate
CID 26487109
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913
methyl 4-[[4-(2,4-dichlorophenyl)-2-[2-[4-[3-(trifluoromethoxy)phenyl]phenyl]ethenyl]imidazol-1-yl]methyl]benzoate
CID 67049558
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780
methyl 4-[[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]sulfamoyl]benzoate
CID 55699637

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate (CID 58231311) is methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate is CCCCc1ccc(S(=O)(=O)Nc2cccc(Cc3nc(-c4ccc(Cl)cc4Cl)cn3Cc3ccc(C(=O)OC)cc3)c2)cc1.
What is the InChIKey of methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate?
The InChIKey is RQYWDGXOYVGKST-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33Cl2N3O4S/c1-3-4-6-24-11-16-30(17-12-24)45(42,43)39-29-8-5-7-26(19-29)20-34-38-33(31-18-15-28(36)21-32(31)37)23-40(34)22-25-9-13-27(14-10-25)35(41)44-2/h5,7-19,21,23,39H,3-4,6,20,22H2,1-2H3.
What are the key properties of methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate?
methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate has a molecular weight of 662.64 g/mol, XLogP of 8.43, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[3-[(4-butylphenyl)sulfonylamino]phenyl]methyl]-4-(2,4-dichlorophenyl)imidazol-1-yl]methyl]benzoate is sourced from PubChem (CID 58231311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).