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

C26H21ClN2O5S2 — CID 11330170

IUPAC1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1ccccc1OCc1ccccn1
InChIInChI=1S/C26H21ClN2O5S2/c27-18-10-8-17(9-11-18)23-12-13-24(35-23)36(32,33)29-26(25(30)31)15-21(26)20-6-1-2-7-22(20)34-16-19-5-3-4-14-28-19/h1-14,21,29H,15-16H2,(H,30,31)
InChIKeyOBDZUPMDCPXKOX-UHFFFAOYSA-N
MW541.05 g/mol
LogP5.33
Rot. Bonds9

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

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 11330170) has the molecular formula C26H21ClN2O5S2 and a molecular weight of 541.05 g/mol. Its IUPAC name is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
PubChem CID11330170
Molecular FormulaC26H21ClN2O5S2
Molecular Weight541.05 g/mol
Exact Mass540.06
IUPAC Name1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1ccccc1OCc1ccccn1
InChIInChI=1S/C26H21ClN2O5S2/c27-18-10-8-17(9-11-18)23-12-13-24(35-23)36(32,33)29-26(25(30)31)15-21(26)20-6-1-2-7-22(20)34-16-19-5-3-4-14-28-19/h1-14,21,29H,15-16H2,(H,30,31)
InChIKeyOBDZUPMDCPXKOX-UHFFFAOYSA-N
XLogP5.33
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.05
LogP ≤ 55.33
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-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid (CID 11330170) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1ccccc1OCc1ccccn1.
What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OBDZUPMDCPXKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S2/c27-18-10-8-17(9-11-18)23-12-13-24(35-23)36(32,33)29-26(25(30)31)15-21(26)20-6-1-2-7-22(20)34-16-19-5-3-4-14-28-19/h1-14,21,29H,15-16H2,(H,30,31).
What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?
1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 541.05 g/mol, XLogP of 5.33, 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-[2-(pyridin-2-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 11330170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).