methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate

C20H25NO4S — CID 134260908

IUPACmethyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate
SMILESCOC(=O)CCCCCCc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H25NO4S/c1-25-20(22)15-8-3-2-5-10-17-11-9-14-19(16-17)26(23,24)21-18-12-6-4-7-13-18/h4,6-7,9,11-14,16,21H,2-3,5,8,10,15H2,1H3
InChIKeyYHIYKEXSNZFCFY-UHFFFAOYSA-N
MW375.49 g/mol
LogP4.15
Rot. Bonds10

About methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate

methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate (PubChem CID 134260908) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate.

Molecular Properties

Compound Namemethyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate
PubChem CID134260908
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Namemethyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate
SMILESCOC(=O)CCCCCCc1cccc(S(=O)(=O)Nc2ccccc2)c1
InChIInChI=1S/C20H25NO4S/c1-25-20(22)15-8-3-2-5-10-17-11-9-14-19(16-17)26(23,24)21-18-12-6-4-7-13-18/h4,6-7,9,11-14,16,21H,2-3,5,8,10,15H2,1H3
InChIKeyYHIYKEXSNZFCFY-UHFFFAOYSA-N
XLogP4.15
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 7-(3-chlorosulfonylphenyl)heptanoate
CID 134247439
methyl 7-[3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]heptanoate
CID 134247406
methyl 7-[3-[(2-ethyltriazol-4-yl)sulfamoyl]phenyl]heptanoate
CID 134247376
7-[3-[(2,6-dimethyl-4-phenylmethoxyphenyl)sulfamoyl]phenyl]heptanoic acid
CID 134247412
7-[3-[(4-bromo-2,6-dimethylphenyl)sulfamoyl]phenyl]heptanoic acid
CID 134247408
methyl 11-(4-phenylbutylamino)undecanoate
CID 167433431
methyl 2-[[3-(phenylsulfamoyl)benzoyl]amino]acetate
CID 163355301
methyl 7-(benzenesulfonamido)heptanoate
CID 31847638
N-[3-(benzenesulfonamido)phenyl]-4-phenylbutanamide
CID 55706016
3-[(3-propylphenyl)sulfonylamino]benzoic acid
CID 171621009
N-[3-(3-aminopropyl)phenyl]benzenesulfonamide
CID 11849197
N-(3-propylphenyl)benzenesulfonamide
CID 71064838

Frequently Asked Questions

What is the IUPAC name of methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate?
The IUPAC name of methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate (CID 134260908) is methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate.
What is the SMILES notation for methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate?
The canonical SMILES for methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate is COC(=O)CCCCCCc1cccc(S(=O)(=O)Nc2ccccc2)c1.
What is the InChIKey of methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate?
The InChIKey is YHIYKEXSNZFCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-25-20(22)15-8-3-2-5-10-17-11-9-14-19(16-17)26(23,24)21-18-12-6-4-7-13-18/h4,6-7,9,11-14,16,21H,2-3,5,8,10,15H2,1H3.
What are the key properties of methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate?
methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate has a molecular weight of 375.49 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[3-(phenylsulfamoyl)phenyl]heptanoate is sourced from PubChem (CID 134260908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).