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

C26H24ClN3O4S2 — CID 59692466

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1(CCCn1cccn1)c1ccccc1
InChIInChI=1S/C26H24ClN3O4S2/c27-21-10-8-19(9-11-21)22-12-13-23(35-22)36(33,34)29-26(24(31)32)18-25(26,20-6-2-1-3-7-20)14-4-16-30-17-5-15-28-30/h1-3,5-13,15,17,29H,4,14,16,18H2,(H,31,32)
InChIKeyDDRWNICHDCHTTJ-UHFFFAOYSA-N
MW542.08 g/mol
LogP5.19
Rot. Bonds10

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

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid (PubChem CID 59692466) has the molecular formula C26H24ClN3O4S2 and a molecular weight of 542.08 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid
PubChem CID59692466
Molecular FormulaC26H24ClN3O4S2
Molecular Weight542.08 g/mol
Exact Mass541.09
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1(CCCn1cccn1)c1ccccc1
InChIInChI=1S/C26H24ClN3O4S2/c27-21-10-8-19(9-11-21)22-12-13-23(35-22)36(33,34)29-26(24(31)32)18-25(26,20-6-2-1-3-7-20)14-4-16-30-17-5-15-28-30/h1-3,5-13,15,17,29H,4,14,16,18H2,(H,31,32)
InChIKeyDDRWNICHDCHTTJ-UHFFFAOYSA-N
XLogP5.19
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.08
LogP ≤ 55.19
H-Bond Donors ≤ 52
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-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid (CID 59692466) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1(CCCn1cccn1)c1ccccc1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid?
The InChIKey is DDRWNICHDCHTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O4S2/c27-21-10-8-19(9-11-21)22-12-13-23(35-22)36(33,34)29-26(24(31)32)18-25(26,20-6-2-1-3-7-20)14-4-16-30-17-5-15-28-30/h1-3,5-13,15,17,29H,4,14,16,18H2,(H,31,32).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid has a molecular weight of 542.08 g/mol, XLogP of 5.19, 10 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-phenyl-2-(3-pyrazol-1-ylpropyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).