5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid

C24H26ClNO5S2 — CID 18376247

IUPAC5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCCc2cccc(Cl)c2)CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H26ClNO5S2/c1-31-20-9-12-22(13-10-20)33(29,30)26(15-3-6-18-5-2-7-19(25)17-18)16-4-8-21-11-14-23(32-21)24(27)28/h2,5,7,9-14,17H,3-4,6,8,15-16H2,1H3,(H,27,28)
InChIKeySRBDXGMSANZMLD-UHFFFAOYSA-N
MW508.06 g/mol
LogP5.36
Rot. Bonds12

About 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid

5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid (PubChem CID 18376247) has the molecular formula C24H26ClNO5S2 and a molecular weight of 508.06 g/mol. Its IUPAC name is 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid
PubChem CID18376247
Molecular FormulaC24H26ClNO5S2
Molecular Weight508.06 g/mol
Exact Mass507.09
IUPAC Name5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCCc2cccc(Cl)c2)CCCc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C24H26ClNO5S2/c1-31-20-9-12-22(13-10-20)33(29,30)26(15-3-6-18-5-2-7-19(25)17-18)16-4-8-21-11-14-23(32-21)24(27)28/h2,5,7,9-14,17H,3-4,6,8,15-16H2,1H3,(H,27,28)
InChIKeySRBDXGMSANZMLD-UHFFFAOYSA-N
XLogP5.36
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.06
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid (CID 18376247) is 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid is COc1ccc(S(=O)(=O)N(CCCc2cccc(Cl)c2)CCCc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid?
The InChIKey is SRBDXGMSANZMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO5S2/c1-31-20-9-12-22(13-10-20)33(29,30)26(15-3-6-18-5-2-7-19(25)17-18)16-4-8-21-11-14-23(32-21)24(27)28/h2,5,7,9-14,17H,3-4,6,8,15-16H2,1H3,(H,27,28).
What are the key properties of 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid?
5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid has a molecular weight of 508.06 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3-(3-chlorophenyl)propyl-(4-methoxyphenyl)sulfonylamino]propyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 18376247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).