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

C26H21ClN2O5S2 — CID 59692316

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

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59692316) 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-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 59692316
• Molecular Formula: C26H21ClN2O5S2
• Molecular Weight: 541.05 g/mol
• Exact Mass: 540.06
• IUPAC Name: 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(OCc2cccnc2)c1
• InChI: InChI=1S/C26H21ClN2O5S2/c27-20-8-6-18(7-9-20)23-10-11-24(35-23)36(32,33)29-26(25(30)31)14-22(26)19-4-1-5-21(13-19)34-16-17-3-2-12-28-15-17/h1-13,15,22,29H,14,16H2,(H,30,31)
• InChIKey: KXQIHDMURNWXBY-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.05
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid (CID 59692316) is 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)CC1c1cccc(OCc2cccnc2)c1.

What is the InChIKey of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is KXQIHDMURNWXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O5S2/c27-20-8-6-18(7-9-20)23-10-11-24(35-23)36(32,33)29-26(25(30)31)14-22(26)19-4-1-5-21(13-19)34-16-17-3-2-12-28-15-17/h1-13,15,22,29H,14,16H2,(H,30,31).

What are the key properties of 1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid?

1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-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-[3-(pyridin-3-ylmethoxy)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).