7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid

C24H27NO4S — CID 18979284

IUPAC7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2c(CCCCCCC(=O)O)ccc3ccccc23)cc1
InChIInChI=1S/C24H27NO4S/c1-18-12-16-21(17-13-18)30(28,29)25-24-20(9-4-2-3-5-11-23(26)27)15-14-19-8-6-7-10-22(19)24/h6-8,10,12-17,25H,2-5,9,11H2,1H3,(H,26,27)
InChIKeyWJZFHHMVWGBQMY-UHFFFAOYSA-N
MW425.55 g/mol
LogP5.53
Rot. Bonds10

About 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid

7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid (PubChem CID 18979284) has the molecular formula C24H27NO4S and a molecular weight of 425.55 g/mol. Its IUPAC name is 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid
PubChem CID18979284
Molecular FormulaC24H27NO4S
Molecular Weight425.55 g/mol
Exact Mass425.17
IUPAC Name7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid
SMILESCc1ccc(S(=O)(=O)Nc2c(CCCCCCC(=O)O)ccc3ccccc23)cc1
InChIInChI=1S/C24H27NO4S/c1-18-12-16-21(17-13-18)30(28,29)25-24-20(9-4-2-3-5-11-23(26)27)15-14-19-8-6-7-10-22(19)24/h6-8,10,12-17,25H,2-5,9,11H2,1H3,(H,26,27)
InChIKeyWJZFHHMVWGBQMY-UHFFFAOYSA-N
XLogP5.53
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.55
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[6-Fluoro-3-methyl-4-[4-[(4-methylphenyl)sulfamoyl]phenyl]naphthalen-2-yl]acetic acid
CID 71711443
4-(4-Methylnaphthalen-1-yl)-2-[(4-pentylphenyl)sulfonylamino]benzoic acid
CID 76336347
2-[4-(Naphthalene-2-sulfonamido)phenyl]acetic acid
CID 2412067
[4-(4-Benzenesulfonylamino-phenyl)-6-fluoro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711646
4-[[3,5,5,8,8-Pentamethyl-4-[(4-methylphenyl)sulfonylamino]-6,7-dihydronaphthalen-2-yl]methyl]benzoic acid
CID 11670639
US10874634, Cmpd No. 17
CID 149362087
US10874634, Cmpd No. 12
CID 155439709
US10874634, Cmpd No. 07
CID 156023131
US10874634, Cmpd No. 18
CID 153466398
US10874634, Cmpd No. 04
CID 156023130
5-(2-((4-Methylphenyl)sulfonamido)phenyl)pentanoic acid
CID 177217635
{6-Fluoro-4-[4-(4-fluoro-phenyl-sulfamoyl)-phenyl]-3-methyl-naphthalen-2-yl}-acetic acid
CID 71711445

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid?
The IUPAC name of 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid (CID 18979284) is 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid.
What is the SMILES notation for 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid?
The canonical SMILES for 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid is Cc1ccc(S(=O)(=O)Nc2c(CCCCCCC(=O)O)ccc3ccccc23)cc1.
What is the InChIKey of 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid?
The InChIKey is WJZFHHMVWGBQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S/c1-18-12-16-21(17-13-18)30(28,29)25-24-20(9-4-2-3-5-11-23(26)27)15-14-19-8-6-7-10-22(19)24/h6-8,10,12-17,25H,2-5,9,11H2,1H3,(H,26,27).
What are the key properties of 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid?
7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid has a molecular weight of 425.55 g/mol, XLogP of 5.53, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[(4-methylphenyl)sulfonylamino]naphthalen-2-yl]heptanoic acid is sourced from PubChem (CID 18979284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).