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

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

N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (PubChem CID 23902624) has the molecular formula C20H28N2O7S and a molecular weight of 440.52 g/mol. Its IUPAC name is N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name	N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
PubChem CID	23902624
Molecular Formula	C20H28N2O7S
Molecular Weight	440.52 g/mol
Exact Mass	440.16
IUPAC Name	N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide
SMILES	COc1ccc(S(=O)(=O)N(CCO)CCO[C@H]2C[C@@H](C)C=C(C(=O)N3CC3)O2)cc1
InChI	InChI=1S/C20H28N2O7S/c1-15-13-18(20(24)21-7-8-21)29-19(14-15)28-12-10-22(9-11-23)30(25,26)17-5-3-16(27-2)4-6-17/h3-6,13,15,19,23H,7-12,14H2,1-2H3/t15-,19+/m0/s1
InChIKey	HEECDVCKSURBJB-HNAYVOBHSA-N
XLogP	0.80
TPSA	105.38 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.52
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The IUPAC name of N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide (CID 23902624) is N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-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-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The canonical SMILES for N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-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](C)C=C(C(=O)N3CC3)O2)cc1.

What is the InChIKey of N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

The InChIKey is HEECDVCKSURBJB-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H28N2O7S/c1-15-13-18(20(24)21-7-8-21)29-19(14-15)28-12-10-22(9-11-23)30(25,26)17-5-3-16(27-2)4-6-17/h3-6,13,15,19,23H,7-12,14H2,1-2H3/t15-,19+/m0/s1.

What are the key properties of N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide?

N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide has a molecular weight of 440.52 g/mol, XLogP of 0.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[(2R,4R)-6-(aziridine-1-carbonyl)-4-methyl-3,4-dihydro-2H-pyran-2-yl]oxy]ethyl]-N-(2-hydroxyethyl)-4-methoxybenzenesulfonamide is sourced from PubChem (CID 23902624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).