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

C27H33ClN2O7S — CID 23789480

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

(2S,4S)-4-(4-chlorophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (PubChem CID 23789480) has the molecular formula C27H33ClN2O7S and a molecular weight of 565.09 g/mol. Its IUPAC name is (2S,4S)-4-(4-chlorophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-4-(4-chlorophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• PubChem CID: 23789480
• Molecular Formula: C27H33ClN2O7S
• Molecular Weight: 565.09 g/mol
• Exact Mass: 564.17
• IUPAC Name: (2S,4S)-4-(4-chlorophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(Cl)cc3)C=C(C(=O)NC3CCC3)O2)cc1
• InChI: InChI=1S/C27H33ClN2O7S/c1-35-23-9-11-24(12-10-23)38(33,34)30(13-15-31)14-16-36-26-18-20(19-5-7-21(28)8-6-19)17-25(37-26)27(32)29-22-3-2-4-22/h5-12,17,20,22,26,31H,2-4,13-16,18H2,1H3,(H,29,32)/t20-,26+/m1/s1
• InChIKey: BNMJJFQGLAHTFX-IBVKSMDESA-N
• XLogP: 3.43
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.09
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-4-(4-chlorophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide (CID 23789480) is (2S,4S)-4-(4-chlorophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide.

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

The canonical SMILES for (2S,4S)-4-(4-chlorophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc(Cl)cc3)C=C(C(=O)NC3CCC3)O2)cc1.

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

The InChIKey is BNMJJFQGLAHTFX-IBVKSMDESA-N. The full InChI is InChI=1S/C27H33ClN2O7S/c1-35-23-9-11-24(12-10-23)38(33,34)30(13-15-31)14-16-36-26-18-20(19-5-7-21(28)8-6-19)17-25(37-26)27(32)29-22-3-2-4-22/h5-12,17,20,22,26,31H,2-4,13-16,18H2,1H3,(H,29,32)/t20-,26+/m1/s1.

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

(2S,4S)-4-(4-chlorophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide has a molecular weight of 565.09 g/mol, XLogP of 3.43, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-4-(4-chlorophenyl)-N-cyclobutyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxamide is sourced from PubChem (CID 23789480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).