N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide

C26H23ClN2O5S — CID 142748339

About N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide

N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide (PubChem CID 142748339) has the molecular formula C26H23ClN2O5S and a molecular weight of 511.00 g/mol. Its IUPAC name is N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide
• PubChem CID: 142748339
• Molecular Formula: C26H23ClN2O5S
• Molecular Weight: 511.00 g/mol
• Exact Mass: 510.10
• IUPAC Name: N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide
• SMILES: O=C(C=S(=O)=O)Nc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1
• InChI: InChI=1S/C26H23ClN2O5S/c27-23-8-5-18(29-25(30)16-35(31)32)13-17(23)15-33-26(10-11-26)22-14-28-12-9-20(22)21-3-1-2-4-24(21)34-19-6-7-19/h1-5,8-9,12-14,16,19H,6-7,10-11,15H2,(H,29,30)
• InChIKey: RTOFFNFFIXPJPD-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 94.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.00
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide?

The IUPAC name of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide (CID 142748339) is N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide.

What is the SMILES notation for N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide?

The canonical SMILES for N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide is O=C(C=S(=O)=O)Nc1ccc(Cl)c(COC2(c3cnccc3-c3ccccc3OC3CC3)CC2)c1.

What is the InChIKey of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide?

The InChIKey is RTOFFNFFIXPJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5S/c27-23-8-5-18(29-25(30)16-35(31)32)13-17(23)15-33-26(10-11-26)22-14-28-12-9-20(22)21-3-1-2-4-24(21)34-19-6-7-19/h1-5,8-9,12-14,16,19H,6-7,10-11,15H2,(H,29,30).

What are the key properties of N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide?

N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide has a molecular weight of 511.00 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[1-[4-(2-cyclopropyloxyphenyl)-3-pyridinyl]cyclopropyl]oxymethyl]phenyl]-2-sulfonylacetamide is sourced from PubChem (CID 142748339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).