7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid

C21H26ClNO4S — CID 23047844

IUPAC7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)C(CCCCCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C21H26ClNO4S/c1-23(2)18-12-14-19(15-13-18)28(26,27)20(21(24)25)7-5-3-4-6-16-8-10-17(22)11-9-16/h8-15,20H,3-7H2,1-2H3,(H,24,25)
InChIKeyKDEROBPXXAXZBL-UHFFFAOYSA-N
MW423.96 g/mol
LogP4.44
Rot. Bonds10

About 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid

7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid (PubChem CID 23047844) has the molecular formula C21H26ClNO4S and a molecular weight of 423.96 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid.

Molecular Properties

Compound Name7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
PubChem CID23047844
Molecular FormulaC21H26ClNO4S
Molecular Weight423.96 g/mol
Exact Mass423.13
IUPAC Name7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid
SMILESCN(C)c1ccc(S(=O)(=O)C(CCCCCc2ccc(Cl)cc2)C(=O)O)cc1
InChIInChI=1S/C21H26ClNO4S/c1-23(2)18-12-14-19(15-13-18)28(26,27)20(21(24)25)7-5-3-4-6-16-8-10-17(22)11-9-16/h8-15,20H,3-7H2,1-2H3,(H,24,25)
InChIKeyKDEROBPXXAXZBL-UHFFFAOYSA-N
XLogP4.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.96
LogP ≤ 54.44
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

7-(4-chlorophenyl)-2-(4-nitrophenyl)sulfonylheptanoic acid
CID 23047733
2-(benzenesulfonyl)-10-phenyldecanoic acid
CID 23047834
7-(3-chlorophenyl)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047702
2-(4-chlorophenyl)sulfonyl-7-(2-methoxyphenyl)heptanoic acid
CID 23047891
7-(4-chlorophenoxy)-2-(4-methylphenyl)sulfonylheptanoic acid
CID 23047726
2-[4-(4-chlorophenyl)butyl]propanedioic acid
CID 135387064
4-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 16890429
(2S)-2-(4-methoxyphenyl)sulfonyloctanoic acid
CID 129382055
N,N-dimethyl-4-(8-propan-2-ylsulfonyloctyl)aniline
CID 59545884
ethyl 7-(4-chlorophenyl)-2-thiophen-2-ylsulfonylheptanoate
CID 14182536
ethyl 7-(4-chlorophenyl)-2-naphthalen-1-ylsulfonylheptanoate
CID 23047898
4-[3-[4-(difluoromethylsulfonyl)anilino]propyl]-N,N-dimethylaniline
CID 55827331

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid?
The IUPAC name of 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid (CID 23047844) is 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid.
What is the SMILES notation for 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid?
The canonical SMILES for 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid is CN(C)c1ccc(S(=O)(=O)C(CCCCCc2ccc(Cl)cc2)C(=O)O)cc1.
What is the InChIKey of 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid?
The InChIKey is KDEROBPXXAXZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO4S/c1-23(2)18-12-14-19(15-13-18)28(26,27)20(21(24)25)7-5-3-4-6-16-8-10-17(22)11-9-16/h8-15,20H,3-7H2,1-2H3,(H,24,25).
What are the key properties of 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid?
7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid has a molecular weight of 423.96 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-chlorophenyl)-2-[4-(dimethylamino)phenyl]sulfonylheptanoic acid is sourced from PubChem (CID 23047844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).