12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid

C25H30Cl3NO5S — CID 22152243

IUPAC12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H30Cl3NO5S/c26-18-12-14-23(21(16-18)25(32)20-13-11-19(27)17-22(20)28)35(33,34)29-15-9-7-5-3-1-2-4-6-8-10-24(30)31/h11-14,16-17,29H,1-10,15H2,(H,30,31)
InChIKeyCZYPAFDJDCYNGE-UHFFFAOYSA-N
MW562.94 g/mol
LogP7.14
Rot. Bonds16

About 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid

12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid (PubChem CID 22152243) has the molecular formula C25H30Cl3NO5S and a molecular weight of 562.94 g/mol. Its IUPAC name is 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid.

Molecular Properties

Compound Name12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid
PubChem CID22152243
Molecular FormulaC25H30Cl3NO5S
Molecular Weight562.94 g/mol
Exact Mass561.09
IUPAC Name12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C25H30Cl3NO5S/c26-18-12-14-23(21(16-18)25(32)20-13-11-19(27)17-22(20)28)35(33,34)29-15-9-7-5-3-1-2-4-6-8-10-24(30)31/h11-14,16-17,29H,1-10,15H2,(H,30,31)
InChIKeyCZYPAFDJDCYNGE-UHFFFAOYSA-N
XLogP7.14
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.94
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[[2-(4-chlorobenzoyl)phenyl]sulfonylamino]hexanoic acid
CID 22152207
6-[(5-chloro-2-cyanophenyl)sulfonylamino]hexanoic acid
CID 43132394
4-[(4-chloro-2-methylphenyl)sulfonylamino]butanoic acid
CID 43361160
5-[(3,5-dichlorophenyl)sulfonylamino]pentanoic acid
CID 62033065
4-[(3-chlorophenyl)sulfonylamino]butanoic acid
CID 28829036
3-[(4-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43361136
6-[(3,4-difluorophenyl)sulfonylamino]hexanoic acid
CID 3612894
3-[(5-chloro-2-methylphenyl)sulfonylamino]propanoic acid
CID 43245307
(2,4-dichlorophenyl)-(2,5-dichlorophenyl)methanone
CID 43344575
2,5-dichloro-N-(6-chlorohexyl)benzenesulfonamide
CID 107849099
4-[(2-chloro-5-propan-2-ylphenyl)sulfonylamino]butanoic acid
CID 120968663
5-chloro-2-[5-[(4-chlorophenyl)sulfonylamino]pentanoylamino]benzoic acid
CID 25175267

Frequently Asked Questions

What is the IUPAC name of 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid?
The IUPAC name of 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid (CID 22152243) is 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid.
What is the SMILES notation for 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid?
The canonical SMILES for 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid is O=C(O)CCCCCCCCCCCNS(=O)(=O)c1ccc(Cl)cc1C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid?
The InChIKey is CZYPAFDJDCYNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl3NO5S/c26-18-12-14-23(21(16-18)25(32)20-13-11-19(27)17-22(20)28)35(33,34)29-15-9-7-5-3-1-2-4-6-8-10-24(30)31/h11-14,16-17,29H,1-10,15H2,(H,30,31).
What are the key properties of 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid?
12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid has a molecular weight of 562.94 g/mol, XLogP of 7.14, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[4-chloro-2-(2,4-dichlorobenzoyl)phenyl]sulfonylamino]dodecanoic acid is sourced from PubChem (CID 22152243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).