1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid

C25H26ClN3O5S2 — CID 59692421

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)CCC(=O)Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C25H26ClN3O5S2/c1-29(2)13-12-22(30)27-19-5-3-4-17(14-19)20-15-25(20,24(31)32)28-36(33,34)23-11-10-21(35-23)16-6-8-18(26)9-7-16/h3-11,14,20,28H,12-13,15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyPRMOAALUFRJKNB-UHFFFAOYSA-N
MW548.09 g/mol
LogP4.25
Rot. Bonds10

About 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59692421) has the molecular formula C25H26ClN3O5S2 and a molecular weight of 548.09 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
PubChem CID59692421
Molecular FormulaC25H26ClN3O5S2
Molecular Weight548.09 g/mol
Exact Mass547.10
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid
SMILESCN(C)CCC(=O)Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C25H26ClN3O5S2/c1-29(2)13-12-22(30)27-19-5-3-4-17(14-19)20-15-25(20,24(31)32)28-36(33,34)23-11-10-21(35-23)16-6-8-18(26)9-7-16/h3-11,14,20,28H,12-13,15H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyPRMOAALUFRJKNB-UHFFFAOYSA-N
XLogP4.25
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.09
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid (CID 59692421) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid is CN(C)CCC(=O)Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is PRMOAALUFRJKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O5S2/c1-29(2)13-12-22(30)27-19-5-3-4-17(14-19)20-15-25(20,24(31)32)28-36(33,34)23-11-10-21(35-23)16-6-8-18(26)9-7-16/h3-11,14,20,28H,12-13,15H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 548.09 g/mol, XLogP of 4.25, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-[3-(dimethylamino)propanoylamino]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).