ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate

C31H28ClFN2O6S — CID 46371354

IUPACethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(OC)c3)c2)cc1
InChIInChI=1S/C31H28ClFN2O6S/c1-3-41-30(36)17-21-9-13-25(14-10-21)35(20-22-7-11-23(32)12-8-22)42(38,39)27-15-16-29(33)28(19-27)31(37)34-24-5-4-6-26(18-24)40-2/h4-16,18-19H,3,17,20H2,1-2H3,(H,34,37)
InChIKeyRZJHAGGIPYWNLQ-UHFFFAOYSA-N
MW611.09 g/mol
LogP6.24
Rot. Bonds11

About ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate

ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate (PubChem CID 46371354) has the molecular formula C31H28ClFN2O6S and a molecular weight of 611.09 g/mol. Its IUPAC name is ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate
PubChem CID46371354
Molecular FormulaC31H28ClFN2O6S
Molecular Weight611.09 g/mol
Exact Mass610.13
IUPAC Nameethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(OC)c3)c2)cc1
InChIInChI=1S/C31H28ClFN2O6S/c1-3-41-30(36)17-21-9-13-25(14-10-21)35(20-22-7-11-23(32)12-8-22)42(38,39)27-15-16-29(33)28(19-27)31(37)34-24-5-4-6-26(18-24)40-2/h4-16,18-19H,3,17,20H2,1-2H3,(H,34,37)
InChIKeyRZJHAGGIPYWNLQ-UHFFFAOYSA-N
XLogP6.24
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.09
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonyl-[(2-fluorophenyl)methyl]amino]phenyl]acetate
CID 3407595
5-(diethylsulfamoyl)-2-fluoro-N-(3-methoxyphenyl)benzamide
CID 26914540
4-[(4-fluorophenyl)methyl-methylsulfonylamino]-N-(3-methoxyphenyl)benzamide
CID 53282493
2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-methoxyphenyl)benzamide
CID 29263476
N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
ethyl 4-[[[3-[(4-chlorophenyl)carbamoyl]-4-fluorophenyl]sulfonyl-[(4-chlorophenyl)methyl]amino]methyl]cyclohexane-1-carboxylate
CID 46371555
4-chloro-N-[(3-fluorophenyl)methyl]-N-(4-methoxyphenyl)benzenesulfonamide
CID 46021814
N-(3-chlorophenyl)-2-fluoro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 4611250
ethyl 2-[4-[[2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]phenyl]acetate
CID 100793628
N-[(4-fluorophenyl)methyl]-3-methoxy-N-(3-methoxyphenyl)benzenesulfonamide
CID 42841956
3-chloro-4-fluoro-N-(3-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]benzenesulfonamide
CID 46023293
ethyl 2-(N-(4-fluorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891577

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate (CID 46371354) is ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate is CCOC(=O)Cc1ccc(N(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccc(F)c(C(=O)Nc3cccc(OC)c3)c2)cc1.
What is the InChIKey of ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate?
The InChIKey is RZJHAGGIPYWNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN2O6S/c1-3-41-30(36)17-21-9-13-25(14-10-21)35(20-22-7-11-23(32)12-8-22)42(38,39)27-15-16-29(33)28(19-27)31(37)34-24-5-4-6-26(18-24)40-2/h4-16,18-19H,3,17,20H2,1-2H3,(H,34,37).
What are the key properties of ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate?
ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate has a molecular weight of 611.09 g/mol, XLogP of 6.24, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(4-chlorophenyl)methyl-[4-fluoro-3-[(3-methoxyphenyl)carbamoyl]phenyl]sulfonylamino]phenyl]acetate is sourced from PubChem (CID 46371354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).