methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate

C27H30ClNO5S — CID 135251977

IUPACmethyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cc(N(CC(C)C)S(=O)(=O)c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)ccc1C
InChIInChI=1S/C27H30ClNO5S/c1-17(2)16-29(21-8-7-18(3)25(15-21)27(30)33-6)35(31,32)24-11-9-22(10-12-24)34-23-13-19(4)26(28)20(5)14-23/h7-15,17H,16H2,1-6H3
InChIKeyNNGAPLQGTHLETO-UHFFFAOYSA-N
MW516.06 g/mol
LogP6.70
Rot. Bonds8

About methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate

methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate (PubChem CID 135251977) has the molecular formula C27H30ClNO5S and a molecular weight of 516.06 g/mol. Its IUPAC name is methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate
PubChem CID135251977
Molecular FormulaC27H30ClNO5S
Molecular Weight516.06 g/mol
Exact Mass515.15
IUPAC Namemethyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate
SMILESCOC(=O)c1cc(N(CC(C)C)S(=O)(=O)c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)ccc1C
InChIInChI=1S/C27H30ClNO5S/c1-17(2)16-29(21-8-7-18(3)25(15-21)27(30)33-6)35(31,32)24-11-9-22(10-12-24)34-23-13-19(4)26(28)20(5)14-23/h7-15,17H,16H2,1-6H3
InChIKeyNNGAPLQGTHLETO-UHFFFAOYSA-N
XLogP6.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.06
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate with MolForge

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Related Compounds

3-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
CID 135238746
methyl 5-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoate
CID 126480845
4-[[4-(3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-hydroxybenzoic acid
CID 126480761
methyl 5-[ethyl-[4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfamoyl]-2-methylbenzoate
CID 69235853
methyl 5-[ethyl-[4-(4-propan-2-yloxyphenyl)phenyl]sulfamoyl]-2-methylbenzoate
CID 69235120
ethane;methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfinyl-(2-methylpropyl)amino]-2-phenylmethoxybenzoate
CID 145232997
methyl 5-[ethyl-[4-(4-methylphenoxy)phenyl]sulfanylsulfamoyl]-2-methylbenzoate
CID 87745947
methyl 5-[[4-(3-chloro-4-fluorophenoxy)phenyl]-ethylsulfamoyl]-2,3-dimethylbenzoate
CID 69233929
methyl 2-chloro-5-[ethyl-(4-nitrophenyl)sulfonylamino]benzoate
CID 100529126
4-(4-chloro-3,5-dimethylphenoxy)benzenesulfonamide
CID 43175694
4-[4-[bis(2-methylpropyl)sulfamoyl]phenoxy]-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 166402119
methyl 5-[ethyl-(4-pyridin-4-yloxyphenyl)sulfamoyl]-2,3-dimethylbenzoate
CID 69236510

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate?
The IUPAC name of methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate (CID 135251977) is methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate.
What is the SMILES notation for methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate?
The canonical SMILES for methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate is COC(=O)c1cc(N(CC(C)C)S(=O)(=O)c2ccc(Oc3cc(C)c(Cl)c(C)c3)cc2)ccc1C.
What is the InChIKey of methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate?
The InChIKey is NNGAPLQGTHLETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClNO5S/c1-17(2)16-29(21-8-7-18(3)25(15-21)27(30)33-6)35(31,32)24-11-9-22(10-12-24)34-23-13-19(4)26(28)20(5)14-23/h7-15,17H,16H2,1-6H3.
What are the key properties of methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate?
methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate has a molecular weight of 516.06 g/mol, XLogP of 6.70, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(4-chloro-3,5-dimethylphenoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-2-methylbenzoate is sourced from PubChem (CID 135251977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).