methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate

C21H23NO4S — CID 135018003

IUPACmethyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate
SMILESCOC(=O)CCc1ccc(NS(=O)(=O)c2ccc(C)cc2)c2c1CC=CC2
InChIInChI=1S/C21H23NO4S/c1-15-7-11-17(12-8-15)27(24,25)22-20-13-9-16(10-14-21(23)26-2)18-5-3-4-6-19(18)20/h3-4,7-9,11-13,22H,5-6,10,14H2,1-2H3
InChIKeyNAAPTDOARSDZAR-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.56
Rot. Bonds6

About methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate

methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate (PubChem CID 135018003) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate
PubChem CID135018003
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namemethyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate
SMILESCOC(=O)CCc1ccc(NS(=O)(=O)c2ccc(C)cc2)c2c1CC=CC2
InChIInChI=1S/C21H23NO4S/c1-15-7-11-17(12-8-15)27(24,25)22-20-13-9-16(10-14-21(23)26-2)18-5-3-4-6-19(18)20/h3-4,7-9,11-13,22H,5-6,10,14H2,1-2H3
InChIKeyNAAPTDOARSDZAR-UHFFFAOYSA-N
XLogP3.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-{4-[(4-Methylphenyl)sulfamoyl]phenyl}propanoic acid
CID 973159
4-[4-(Benzenesulfonylamino)-phenyl]-butyric acid
CID 9840035
2-[4-[(4-Methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 44427708
Dimethyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]propanedioate
CID 53382852
Methyl 2-[2-[(4-methylphenyl)sulfonylamino]phenyl]acetate
CID 18618651
4-[4-[(4-Methylphenyl)sulfonylamino]phenyl]butanoic acid
CID 13528384
4-[4-(Benzenesulfonamido)phenyl]-2,2-dimethylbutanoic acid
CID 19104268
2,2-Dimethyl-4-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanoic acid
CID 19104275
US10874634, Cmpd No. 04
CID 156023130
3-[4-[(4-Methylphenyl)sulfonylamino]phenyl]propanoic acid
CID 12642008
5-(2-((4-Methylphenyl)sulfonamido)phenyl)pentanoic acid
CID 177217635
{6-Fluoro-4-[4-(4-fluoro-phenylsulfamoyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid methyl ester
CID 86695014

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate (CID 135018003) is methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate is COC(=O)CCc1ccc(NS(=O)(=O)c2ccc(C)cc2)c2c1CC=CC2.
What is the InChIKey of methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate?
The InChIKey is NAAPTDOARSDZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-15-7-11-17(12-8-15)27(24,25)22-20-13-9-16(10-14-21(23)26-2)18-5-3-4-6-19(18)20/h3-4,7-9,11-13,22H,5-6,10,14H2,1-2H3.
What are the key properties of methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate?
methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate has a molecular weight of 385.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(4-methylphenyl)sulfonylamino]-5,8-dihydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 135018003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).