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

C25H26ClN3O4S2 — CID 59692284

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(c2ccc(C3CC3(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)C(=O)O)cc2)CC1
InChIInChI=1S/C25H26ClN3O4S2/c1-28-12-14-29(15-13-28)20-8-4-17(5-9-20)21-16-25(21,24(30)31)27-35(32,33)23-11-10-22(34-23)18-2-6-19(26)7-3-18/h2-11,21,27H,12-16H2,1H3,(H,30,31)
InChIKeyFUTWWGPWYQWFJJ-UHFFFAOYSA-N
MW532.09 g/mol
LogP4.11
Rot. Bonds7

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

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59692284) has the molecular formula C25H26ClN3O4S2 and a molecular weight of 532.09 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID59692284
Molecular FormulaC25H26ClN3O4S2
Molecular Weight532.09 g/mol
Exact Mass531.11
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(c2ccc(C3CC3(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)C(=O)O)cc2)CC1
InChIInChI=1S/C25H26ClN3O4S2/c1-28-12-14-29(15-13-28)20-8-4-17(5-9-20)21-16-25(21,24(30)31)27-35(32,33)23-11-10-22(34-23)18-2-6-19(26)7-3-18/h2-11,21,27H,12-16H2,1H3,(H,30,31)
InChIKeyFUTWWGPWYQWFJJ-UHFFFAOYSA-N
XLogP4.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.09
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid (CID 59692284) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid is CN1CCN(c2ccc(C3CC3(NS(=O)(=O)c3ccc(-c4ccc(Cl)cc4)s3)C(=O)O)cc2)CC1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is FUTWWGPWYQWFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O4S2/c1-28-12-14-29(15-13-28)20-8-4-17(5-9-20)21-16-25(21,24(30)31)27-35(32,33)23-11-10-22(34-23)18-2-6-19(26)7-3-18/h2-11,21,27H,12-16H2,1H3,(H,30,31).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 532.09 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 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-[4-(4-methylpiperazin-1-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).