methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate

C20H24ClNO5S — CID 133185100

IUPACmethyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(CC(C)C)c2ccc(OC)cc2)ccc1Cl
InChIInChI=1S/C20H24ClNO5S/c1-13(2)11-19(14-5-7-15(26-3)8-6-14)22-28(24,25)16-9-10-18(21)17(12-16)20(23)27-4/h5-10,12-13,19,22H,11H2,1-4H3
InChIKeyAAGSEIZITOFRNG-UHFFFAOYSA-N
MW425.93 g/mol
LogP4.20
Rot. Bonds8

About methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate

methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate (PubChem CID 133185100) has the molecular formula C20H24ClNO5S and a molecular weight of 425.93 g/mol. Its IUPAC name is methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate
PubChem CID133185100
Molecular FormulaC20H24ClNO5S
Molecular Weight425.93 g/mol
Exact Mass425.11
IUPAC Namemethyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate
SMILESCOC(=O)c1cc(S(=O)(=O)NC(CC(C)C)c2ccc(OC)cc2)ccc1Cl
InChIInChI=1S/C20H24ClNO5S/c1-13(2)11-19(14-5-7-15(26-3)8-6-14)22-28(24,25)16-9-10-18(21)17(12-16)20(23)27-4/h5-10,12-13,19,22H,11H2,1-4H3
InChIKeyAAGSEIZITOFRNG-UHFFFAOYSA-N
XLogP4.20
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.93
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate with MolForge

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Related Compounds

methyl 5-[1-(4-methoxyphenyl)propylsulfamoyl]-2-methylbenzoate
CID 133161339
N-[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]-4-methylbenzenesulfonamide
CID 93488254
3-iodo-4-methoxy-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]benzenesulfonamide
CID 28575587
4-methoxy-N-(3-methyl-1-phenylbutyl)benzenesulfonamide
CID 46764694
N-[5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]-2-methylsulfanylphenyl]-2-methylpropanamide
CID 133202310
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzamide
CID 46763173
ethyl 3-[(4-chloro-3-methoxyphenyl)sulfonylamino]-3-(4-methoxyphenyl)propanoate
CID 3631613
1-(3,4-dichlorophenyl)-N-[1-(4-methoxyphenyl)-3-methylbutyl]methanesulfonamide
CID 43886465
3-(2,5-dioxopyrrolidin-1-yl)-4-methoxy-N-[1-(4-methoxyphenyl)-3-methylbutyl]benzenesulfonamide
CID 133187731
2-chloro-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-5-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 28631183
3-[(2-chlorophenyl)methyl]-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100755743
methyl 4-[[(1R)-1-(4-methoxyphenyl)-3-methylbutyl]sulfamoylmethyl]benzoate
CID 93486713

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate?
The IUPAC name of methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate (CID 133185100) is methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate is COC(=O)c1cc(S(=O)(=O)NC(CC(C)C)c2ccc(OC)cc2)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate?
The InChIKey is AAGSEIZITOFRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNO5S/c1-13(2)11-19(14-5-7-15(26-3)8-6-14)22-28(24,25)16-9-10-18(21)17(12-16)20(23)27-4/h5-10,12-13,19,22H,11H2,1-4H3.
What are the key properties of methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate?
methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate has a molecular weight of 425.93 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[[1-(4-methoxyphenyl)-3-methylbutyl]sulfamoyl]benzoate is sourced from PubChem (CID 133185100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).