(2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

C27H36N2O7S2 — CID 23930800

About (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide

(2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23930800) has the molecular formula C27H36N2O7S2 and a molecular weight of 564.73 g/mol. Its IUPAC name is (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23930800
• Molecular Formula: C27H36N2O7S2
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.20
• IUPAC Name: (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3cccs3)C=C(C(=O)NC3CCCCC3)O2)cc1
• InChI: InChI=1S/C27H36N2O7S2/c1-34-22-9-11-23(12-10-22)38(32,33)29(13-15-30)14-16-35-26-19-20(25-8-5-17-37-25)18-24(36-26)27(31)28-21-6-3-2-4-7-21/h5,8-12,17-18,20-21,26,30H,2-4,6-7,13-16,19H2,1H3,(H,28,31)/t20-,26+/m1/s1
• InChIKey: HXOVAMDHXRJUCO-IBVKSMDESA-N
• XLogP: 3.62
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The IUPAC name of (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide (CID 23930800) is (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide.

What is the SMILES notation for (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The canonical SMILES for (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3cccs3)C=C(C(=O)NC3CCCCC3)O2)cc1.

What is the InChIKey of (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

The InChIKey is HXOVAMDHXRJUCO-IBVKSMDESA-N. The full InChI is InChI=1S/C27H36N2O7S2/c1-34-22-9-11-23(12-10-22)38(32,33)29(13-15-30)14-16-35-26-19-20(25-8-5-17-37-25)18-24(36-26)27(31)28-21-6-3-2-4-7-21/h5,8-12,17-18,20-21,26,30H,2-4,6-7,13-16,19H2,1H3,(H,28,31)/t20-,26+/m1/s1.

What are the key properties of (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide?

(2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 564.73 g/mol, XLogP of 3.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-N-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-4-thiophen-2-yl-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23930800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).