methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate

C27H27N3O7S — CID 70097638

IUPACmethyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2C)c1
InChIInChI=1S/C27H27N3O7S/c1-18-16-20(26(32)30-12-14-37-15-13-30)10-11-23(18)29-38(34,35)21-7-5-6-19(17-21)25(31)28-24-9-4-3-8-22(24)27(33)36-2/h3-11,16-17,29H,12-15H2,1-2H3,(H,28,31)
InChIKeyALVFPONFKQMFDG-UHFFFAOYSA-N
MW537.59 g/mol
LogP3.31
Rot. Bonds7

About methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate

methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate (PubChem CID 70097638) has the molecular formula C27H27N3O7S and a molecular weight of 537.59 g/mol. Its IUPAC name is methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate
PubChem CID70097638
Molecular FormulaC27H27N3O7S
Molecular Weight537.59 g/mol
Exact Mass537.16
IUPAC Namemethyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2C)c1
InChIInChI=1S/C27H27N3O7S/c1-18-16-20(26(32)30-12-14-37-15-13-30)10-11-23(18)29-38(34,35)21-7-5-6-19(17-21)25(31)28-24-9-4-3-8-22(24)27(33)36-2/h3-11,16-17,29H,12-15H2,1-2H3,(H,28,31)
InChIKeyALVFPONFKQMFDG-UHFFFAOYSA-N
XLogP3.31
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[[3-[methyl-[4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate
CID 70097641
methyl 2-[[4-(methanesulfonamido)-3-methylbenzoyl]amino]benzoate
CID 19062657
N-(2,4-dimethylphenyl)-3-(morpholine-4-carbonyl)benzamide
CID 109052893
N-(3,4-dimethylphenyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 110677166
N-(4-chloro-2-methylphenyl)-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 109063323
methyl 2-[[3-(2-methylpropylsulfamoyl)benzoyl]amino]benzoate
CID 109062752
N-(2-methoxyethyl)-3-(morpholine-4-carbonyl)benzenesulfonamide
CID 55565689
N-(2-tert-butylphenyl)-3-(morpholine-4-carbonyl)benzamide
CID 109052908
N-(2-methoxyphenyl)-3-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 26538254
3-(morpholine-4-carbonyl)-N-quinolin-8-ylbenzenesulfonamide
CID 109063891
4-methyl-3-morpholin-4-ylsulfonyl-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 2940828
N-(2,6-dimethylphenyl)-3-(morpholine-4-carbonyl)benzamide
CID 109052897

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate (CID 70097638) is methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(C(=O)N3CCOCC3)cc2C)c1.
What is the InChIKey of methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate?
The InChIKey is ALVFPONFKQMFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O7S/c1-18-16-20(26(32)30-12-14-37-15-13-30)10-11-23(18)29-38(34,35)21-7-5-6-19(17-21)25(31)28-24-9-4-3-8-22(24)27(33)36-2/h3-11,16-17,29H,12-15H2,1-2H3,(H,28,31).
What are the key properties of methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate?
methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate has a molecular weight of 537.59 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[[2-methyl-4-(morpholine-4-carbonyl)phenyl]sulfamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 70097638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).