N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide

C27H27F3N4O4S — CID 155343018

IUPACN-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(NCc3ccc(OC(F)(F)F)cc3)c(-c3cn(C)cn3)c2)cc1
InChIInChI=1S/C27H27F3N4O4S/c1-33-17-26(32-18-33)24-14-23(39(35,36)34(2)16-20-6-8-21(37-3)9-7-20)12-13-25(24)31-15-19-4-10-22(11-5-19)38-27(28,29)30/h4-14,17-18,31H,15-16H2,1-3H3
InChIKeyRFSQVLKZWQDLCL-UHFFFAOYSA-N
MW560.60 g/mol
LogP5.43
Rot. Bonds10

About N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide

N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide (PubChem CID 155343018) has the molecular formula C27H27F3N4O4S and a molecular weight of 560.60 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide
PubChem CID155343018
Molecular FormulaC27H27F3N4O4S
Molecular Weight560.60 g/mol
Exact Mass560.17
IUPAC NameN-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide
SMILESCOc1ccc(CN(C)S(=O)(=O)c2ccc(NCc3ccc(OC(F)(F)F)cc3)c(-c3cn(C)cn3)c2)cc1
InChIInChI=1S/C27H27F3N4O4S/c1-33-17-26(32-18-33)24-14-23(39(35,36)34(2)16-20-6-8-21(37-3)9-7-20)12-13-25(24)31-15-19-4-10-22(11-5-19)38-27(28,29)30/h4-14,17-18,31H,15-16H2,1-3H3
InChIKeyRFSQVLKZWQDLCL-UHFFFAOYSA-N
XLogP5.43
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide (CID 155343018) is N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide is COc1ccc(CN(C)S(=O)(=O)c2ccc(NCc3ccc(OC(F)(F)F)cc3)c(-c3cn(C)cn3)c2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide?
The InChIKey is RFSQVLKZWQDLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N4O4S/c1-33-17-26(32-18-33)24-14-23(39(35,36)34(2)16-20-6-8-21(37-3)9-7-20)12-13-25(24)31-15-19-4-10-22(11-5-19)38-27(28,29)30/h4-14,17-18,31H,15-16H2,1-3H3.
What are the key properties of N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide?
N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide has a molecular weight of 560.60 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-N-methyl-3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethoxy)phenyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 155343018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).