5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid

C19H24ClNO6S2 — CID 22246873

IUPAC5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1cc(Cl)cc(OCCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C19H24ClNO6S2/c1-26-15-11-14(20)12-16(13-15)27-10-4-9-21(29(2,24)25)8-3-5-17-6-7-18(28-17)19(22)23/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,22,23)
InChIKeyCCRVCRVTSGHNKR-UHFFFAOYSA-N
MW461.99 g/mol
LogP3.77
Rot. Bonds12

About 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid

5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 22246873) has the molecular formula C19H24ClNO6S2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID22246873
Molecular FormulaC19H24ClNO6S2
Molecular Weight461.99 g/mol
Exact Mass461.07
IUPAC Name5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1cc(Cl)cc(OCCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1
InChIInChI=1S/C19H24ClNO6S2/c1-26-15-11-14(20)12-16(13-15)27-10-4-9-21(29(2,24)25)8-3-5-17-6-7-18(28-17)19(22)23/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,22,23)
InChIKeyCCRVCRVTSGHNKR-UHFFFAOYSA-N
XLogP3.77
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[2-(3,5-Dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 10114961
5-[3-[2-(3-Methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246723
5-[3-[2-(3-Chloro-5-methoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246878
5-[3-[2-(3-Chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246887
5-[3-[3-(3,5-Dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246941
5-[3-[2-(3-Ethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22246976
5-[3-[2-(3,5-Dimethoxyphenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid
CID 22247009
Methyl 5-[3-[2-(3-chlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
CID 54120444
Propan-2-yl 5-[3-[2-(3,5-dichlorophenoxy)ethyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
CID 57940784
Propan-2-yl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
CID 57940796
N-[3-(5-acetylthiophen-2-yl)propyl]-N-[3-(3,5-dichlorophenoxy)propyl]methanesulfonamide
CID 57940819
Tert-butyl 5-[3-[3-(3,5-dichlorophenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylate
CID 57940842

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid (CID 22246873) is 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is COc1cc(Cl)cc(OCCCN(CCCc2ccc(C(=O)O)s2)S(C)(=O)=O)c1.
What is the InChIKey of 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is CCRVCRVTSGHNKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClNO6S2/c1-26-15-11-14(20)12-16(13-15)27-10-4-9-21(29(2,24)25)8-3-5-17-6-7-18(28-17)19(22)23/h6-7,11-13H,3-5,8-10H2,1-2H3,(H,22,23).
What are the key properties of 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 461.99 g/mol, XLogP of 3.77, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(3-chloro-5-methoxyphenoxy)propyl-methylsulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 22246873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).