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

C20H17ClN2O4S2 — CID 59692412

IUPAC2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESNc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C20H17ClN2O4S2/c21-14-6-4-12(5-7-14)17-8-9-18(28-17)29(26,27)23-20(19(24)25)11-16(20)13-2-1-3-15(22)10-13/h1-10,16,23H,11,22H2,(H,24,25)
InChIKeyXAOQVZRFJLCACS-UHFFFAOYSA-N
MW448.95 g/mol
LogP3.94
Rot. Bonds6

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

2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692412) has the molecular formula C20H17ClN2O4S2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692412
Molecular FormulaC20H17ClN2O4S2
Molecular Weight448.95 g/mol
Exact Mass448.03
IUPAC Name2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESNc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1
InChIInChI=1S/C20H17ClN2O4S2/c21-14-6-4-12(5-7-14)17-8-9-18(28-17)29(26,27)23-20(19(24)25)11-16(20)13-2-1-3-15(22)10-13/h1-10,16,23H,11,22H2,(H,24,25)
InChIKeyXAOQVZRFJLCACS-UHFFFAOYSA-N
XLogP3.94
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692412) is 2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is Nc1cccc(C2CC2(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C(=O)O)c1.
What is the InChIKey of 2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is XAOQVZRFJLCACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4S2/c21-14-6-4-12(5-7-14)17-8-9-18(28-17)29(26,27)23-20(19(24)25)11-16(20)13-2-1-3-15(22)10-13/h1-10,16,23H,11,22H2,(H,24,25).
What are the key properties of 2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 448.95 g/mol, XLogP of 3.94, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).