7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid

C21H27NO4S — CID 15667464

IUPAC7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid
SMILESCS(=O)(=O)Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H27NO4S/c1-27(25,26)22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24)
InChIKeyXFUCTBARHGSHFG-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.23
Rot. Bonds11

About 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid

7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid (PubChem CID 15667464) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid
PubChem CID15667464
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid
SMILESCS(=O)(=O)Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1
InChIInChI=1S/C21H27NO4S/c1-27(25,26)22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24)
InChIKeyXFUCTBARHGSHFG-UHFFFAOYSA-N
XLogP4.23
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.23
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

{4-[2-Benzyl-3-methoxy-2-(methoxycarbonyl)-3-oxopropyl]phenyl}sulfamic acid
CID 6914659
7-[4-[(4-Aminophenyl)methyl]phenyl]heptanoic acid
CID 10244965
3-{4-[(4-Methylphenyl)sulfamoyl]phenyl}propanoic acid
CID 973159
3-(4-methylphenyl)-4-(4-methylsulfonamidophenyl)-2(5H)furanone
CID 16126757
4-(2-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45268715
4-(4-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45269576
Azane;[4-[2,2-bis(methoxycarbonyl)-5-phenylpentyl]phenyl]sulfamic acid
CID 49797156
4-[4-(Benzenesulfonylamino)-phenyl]-butyric acid
CID 9840035
3-[4-[2-(3-Aminophenyl)ethynyl]phenyl]propanoic acid
CID 25150113
3-(4-{[(3-Methanesulfonamidophenyl)methyl]amino}phenyl)propanoic acid
CID 24825508
[2-[(3,4-Dimethylphenyl)methyl]-3-[2-[4-(methanesulfonamido)phenyl]acetyl]oxypropyl] 2,2-dimethylpropanoate
CID 44313361
3-(3-(N-(4-butylbenzyl)methylsulfonamido)phenyl)propanoic acid
CID 45268716

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid (CID 15667464) is 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid is CS(=O)(=O)Nc1ccc(Cc2ccc(CCCCCCC(=O)O)cc2)cc1.
What is the InChIKey of 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid?
The InChIKey is XFUCTBARHGSHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-27(25,26)22-20-14-12-19(13-15-20)16-18-10-8-17(9-11-18)6-4-2-3-5-7-21(23)24/h8-15,22H,2-7,16H2,1H3,(H,23,24).
What are the key properties of 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid?
7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid has a molecular weight of 389.52 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(methanesulfonamido)phenyl]methyl]phenyl]heptanoic acid is sourced from PubChem (CID 15667464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).