N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

C33H40N2O9S — CID 6668322

IUPACN-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3coc4ccccc4c3=O)C=C(C(=O)N3CCCCCCC3)O2)cc1
InChIInChI=1S/C33H40N2O9S/c1-41-25-11-13-26(14-12-25)45(39,40)35(17-19-36)18-20-42-31-22-24(28-23-43-29-10-6-5-9-27(29)32(28)37)21-30(44-31)33(38)34-15-7-3-2-4-8-16-34/h5-6,9-14,21,23-24,31,36H,2-4,7-8,15-20,22H2,1H3/t24-,31+/m0/s1
InChIKeyPTLYALNSONGIHB-QXNWPYRLSA-N
MW640.76 g/mol
LogP4.01
Rot. Bonds11

About N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide

N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 6668322) has the molecular formula C33H40N2O9S and a molecular weight of 640.76 g/mol. Its IUPAC name is N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
PubChem CID6668322
Molecular FormulaC33H40N2O9S
Molecular Weight640.76 g/mol
Exact Mass640.25
IUPAC NameN-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3coc4ccccc4c3=O)C=C(C(=O)N3CCCCCCC3)O2)cc1
InChIInChI=1S/C33H40N2O9S/c1-41-25-11-13-26(14-12-25)45(39,40)35(17-19-36)18-20-42-31-22-24(28-23-43-29-10-6-5-9-27(29)32(28)37)21-30(44-31)33(38)34-15-7-3-2-4-8-16-34/h5-6,9-14,21,23-24,31,36H,2-4,7-8,15-20,22H2,1H3/t24-,31+/m0/s1
InChIKeyPTLYALNSONGIHB-QXNWPYRLSA-N
XLogP4.01
TPSA135.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.76
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 6668322) is N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](c3coc4ccccc4c3=O)C=C(C(=O)N3CCCCCCC3)O2)cc1.
What is the InChIKey of N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The InChIKey is PTLYALNSONGIHB-QXNWPYRLSA-N. The full InChI is InChI=1S/C33H40N2O9S/c1-41-25-11-13-26(14-12-25)45(39,40)35(17-19-36)18-20-42-31-22-24(28-23-43-29-10-6-5-9-27(29)32(28)37)21-30(44-31)33(38)34-15-7-3-2-4-8-16-34/h5-6,9-14,21,23-24,31,36H,2-4,7-8,15-20,22H2,1H3/t24-,31+/m0/s1.
What are the key properties of N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 640.76 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,4R)-6-(azocane-1-carbonyl)-4-(4-oxochromen-3-yl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 6668322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).