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

C20H15ClN2O6S2 — CID 59692313

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O6S2/c21-14-6-4-12(5-7-14)17-8-9-18(30-17)31(28,29)22-20(19(24)25)11-16(20)13-2-1-3-15(10-13)23(26)27/h1-10,16,22H,11H2,(H,24,25)
InChIKeyYIJGMAZAAHQLKO-UHFFFAOYSA-N
MW478.94 g/mol
LogP4.27
Rot. Bonds7

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

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid (PubChem CID 59692313) has the molecular formula C20H15ClN2O6S2 and a molecular weight of 478.94 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid
PubChem CID59692313
Molecular FormulaC20H15ClN2O6S2
Molecular Weight478.94 g/mol
Exact Mass478.01
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H15ClN2O6S2/c21-14-6-4-12(5-7-14)17-8-9-18(30-17)31(28,29)22-20(19(24)25)11-16(20)13-2-1-3-15(10-13)23(26)27/h1-10,16,22H,11H2,(H,24,25)
InChIKeyYIJGMAZAAHQLKO-UHFFFAOYSA-N
XLogP4.27
TPSA126.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-(3-nitrophenyl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid (CID 59692313) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid?
The InChIKey is YIJGMAZAAHQLKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O6S2/c21-14-6-4-12(5-7-14)17-8-9-18(30-17)31(28,29)22-20(19(24)25)11-16(20)13-2-1-3-15(10-13)23(26)27/h1-10,16,22H,11H2,(H,24,25).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-(3-nitrophenyl)cyclopropane-1-carboxylic acid has a molecular weight of 478.94 g/mol, XLogP of 4.27, 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-(3-nitrophenyl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).