cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid

C26H22ClN3O4S2 — CID 59692306

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

cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 59692306) has the molecular formula C26H22ClN3O4S2 and a molecular weight of 540.07 g/mol. Its IUPAC name is cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 59692306
• Molecular Formula: C26H22ClN3O4S2
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.07
• IUPAC Name: cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid
• SMILES: O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(NCc2cccnc2)c1
• InChI: InChI=1S/C26H22ClN3O4S2/c27-20-8-6-18(7-9-20)23-10-11-24(35-23)36(33,34)30-26(25(31)32)14-22(26)19-4-1-5-21(13-19)29-16-17-3-2-12-28-15-17/h1-13,15,22,29-30H,14,16H2,(H,31,32)/t22-,26-/m0/s1
• InChIKey: OYTPRSNAHZHZOR-NVQXNPDNSA-N
• XLogP: 5.36
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid (CID 59692306) is cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid.

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

The canonical SMILES for cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid is O=C(O)[C@]1(NS(=O)(=O)c2ccc(-c3ccc(Cl)cc3)s2)C[C@H]1c1cccc(NCc2cccnc2)c1.

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

The InChIKey is OYTPRSNAHZHZOR-NVQXNPDNSA-N. The full InChI is InChI=1S/C26H22ClN3O4S2/c27-20-8-6-18(7-9-20)23-10-11-24(35-23)36(33,34)30-26(25(31)32)14-22(26)19-4-1-5-21(13-19)29-16-17-3-2-12-28-15-17/h1-13,15,22,29-30H,14,16H2,(H,31,32)/t22-,26-/m0/s1.

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

cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 540.07 g/mol, XLogP of 5.36, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,2S)-1-[[5-(4-chlorophenyl)thiophen-2-yl]sulfonylamino]-2-[3-(pyridin-3-ylmethylamino)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).