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

C31H37N3O9S — CID 6669396

IUPACN-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-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](c3cn(C(C)=O)c4ccccc34)C=C(C(=O)N3CCOCC3)O2)cc1
InChIInChI=1S/C31H37N3O9S/c1-22(36)34-21-27(26-5-3-4-6-28(26)34)23-19-29(31(37)32-12-16-41-17-13-32)43-30(20-23)42-18-14-33(11-15-35)44(38,39)25-9-7-24(40-2)8-10-25/h3-10,19,21,23,30,35H,11-18,20H2,1-2H3/t23-,30+/m0/s1
InChIKeyDATYDEBMJKLGIL-YUDQIZAISA-N
MW627.72 g/mol
LogP2.58
Rot. Bonds11

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

N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 6669396) has the molecular formula C31H37N3O9S and a molecular weight of 627.72 g/mol. Its IUPAC name is N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
PubChem CID6669396
Molecular FormulaC31H37N3O9S
Molecular Weight627.72 g/mol
Exact Mass627.23
IUPAC NameN-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-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](c3cn(C(C)=O)c4ccccc34)C=C(C(=O)N3CCOCC3)O2)cc1
InChIInChI=1S/C31H37N3O9S/c1-22(36)34-21-27(26-5-3-4-6-28(26)34)23-19-29(31(37)32-12-16-41-17-13-32)43-30(20-23)42-18-14-33(11-15-35)44(38,39)25-9-7-24(40-2)8-10-25/h3-10,19,21,23,30,35H,11-18,20H2,1-2H3/t23-,30+/m0/s1
InChIKeyDATYDEBMJKLGIL-YUDQIZAISA-N
XLogP2.58
TPSA136.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.72
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-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)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The IUPAC name of N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 6669396) is N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.
What is the SMILES notation for N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The canonical SMILES for N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-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](c3cn(C(C)=O)c4ccccc34)C=C(C(=O)N3CCOCC3)O2)cc1.
What is the InChIKey of N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
The InChIKey is DATYDEBMJKLGIL-YUDQIZAISA-N. The full InChI is InChI=1S/C31H37N3O9S/c1-22(36)34-21-27(26-5-3-4-6-28(26)34)23-19-29(31(37)32-12-16-41-17-13-32)43-30(20-23)42-18-14-33(11-15-35)44(38,39)25-9-7-24(40-2)8-10-25/h3-10,19,21,23,30,35H,11-18,20H2,1-2H3/t23-,30+/m0/s1.
What are the key properties of N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?
N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 627.72 g/mol, XLogP of 2.58, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(2R,4R)-4-(1-acetylindol-3-yl)-6-(morpholine-4-carbonyl)-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 6669396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).