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

C24H24ClNO6S3 — CID 59692344

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C24H24ClNO6S3/c1-16(2)34(29,30)15-23(18-6-4-3-5-7-18)14-24(23,22(27)28)26-35(31,32)21-13-12-20(33-21)17-8-10-19(25)11-9-17/h3-13,16,26H,14-15H2,1-2H3,(H,27,28)
InChIKeyQTBDXYZSHNCQFQ-UHFFFAOYSA-N
MW554.11 g/mol
LogP4.34
Rot. Bonds9

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

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid (PubChem CID 59692344) has the molecular formula C24H24ClNO6S3 and a molecular weight of 554.11 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid
PubChem CID59692344
Molecular FormulaC24H24ClNO6S3
Molecular Weight554.11 g/mol
Exact Mass553.05
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid
SMILESCC(C)S(=O)(=O)CC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O
InChIInChI=1S/C24H24ClNO6S3/c1-16(2)34(29,30)15-23(18-6-4-3-5-7-18)14-24(23,22(27)28)26-35(31,32)21-13-12-20(33-21)17-8-10-19(25)11-9-17/h3-13,16,26H,14-15H2,1-2H3,(H,27,28)
InChIKeyQTBDXYZSHNCQFQ-UHFFFAOYSA-N
XLogP4.34
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.11
LogP ≤ 54.34
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-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid (CID 59692344) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid is CC(C)S(=O)(=O)CC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2ccc(Cl)cc2)s1)C(=O)O.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid?
The InChIKey is QTBDXYZSHNCQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClNO6S3/c1-16(2)34(29,30)15-23(18-6-4-3-5-7-18)14-24(23,22(27)28)26-35(31,32)21-13-12-20(33-21)17-8-10-19(25)11-9-17/h3-13,16,26H,14-15H2,1-2H3,(H,27,28).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-phenyl-2-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid has a molecular weight of 554.11 g/mol, XLogP of 4.34, 9 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-(propan-2-ylsulfonylmethyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).