7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid

C21H27NO4S — CID 22246983

IUPAC7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid
SMILESCS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H27NO4S/c1-27(25,26)22(16-8-3-2-7-11-21(23)24)17-18-12-14-20(15-13-18)19-9-5-4-6-10-19/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H,23,24)
InChIKeyDBNKUVNDIMWAQJ-UHFFFAOYSA-N
MW389.52 g/mol
LogP4.15
Rot. Bonds11

About 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid

7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid (PubChem CID 22246983) has the molecular formula C21H27NO4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid
PubChem CID22246983
Molecular FormulaC21H27NO4S
Molecular Weight389.52 g/mol
Exact Mass389.17
IUPAC Name7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid
SMILESCS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C21H27NO4S/c1-27(25,26)22(16-8-3-2-7-11-21(23)24)17-18-12-14-20(15-13-18)19-9-5-4-6-10-19/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H,23,24)
InChIKeyDBNKUVNDIMWAQJ-UHFFFAOYSA-N
XLogP4.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-((N-(4-tert-butylbenzyl)phenylsulfonamido)methyl)phenyl)propanoic acid
CID 18376258
7-(N-(4-butylbenzyl)methylsulfonamido)heptanoic acid
CID 9820676
7-{[4-(1-Hydroxy-hexyl)-benzyl]-methanesulfonyl-amino}-heptanoic acid
CID 10223499
7-(N-(4-tert-butylbenzyl)methylsulfonamido)heptanoic acid
CID 16048029
2-(4-(2-(N-(4-butylbenzyl)methylsulfonamido)ethyl)phenyl)acetic acid
CID 22246765
7-(N-(4-(1-hydroxypentyl)benzyl)methylsulfonamido)heptanoic acid
CID 22246895
7-[(4-Hexanoyl-benzyl)-methanesulfonyl-amino]-heptanoic Acid
CID 22246956
4-(2-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45268715
4-(4-(N-(4-butylbenzyl)methylsulfonamido)phenyl)butanoic acid
CID 45269576
3-(3-((N-(4-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271237
3-(3-((N-(4-tert-butylbenzyl)methylsulfonamido)methyl)phenyl)propanoic acid
CID 45271238
3-[(Benzylsulfonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
CID 4921235

Frequently Asked Questions

What is the IUPAC name of 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid?
The IUPAC name of 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid (CID 22246983) is 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid.
What is the SMILES notation for 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid?
The canonical SMILES for 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid is CS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid?
The InChIKey is DBNKUVNDIMWAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4S/c1-27(25,26)22(16-8-3-2-7-11-21(23)24)17-18-12-14-20(15-13-18)19-9-5-4-6-10-19/h4-6,9-10,12-15H,2-3,7-8,11,16-17H2,1H3,(H,23,24).
What are the key properties of 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid?
7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid has a molecular weight of 389.52 g/mol, XLogP of 4.15, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methylsulfonyl-[(4-phenylphenyl)methyl]amino]heptanoic acid is sourced from PubChem (CID 22246983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).