N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide

C22H28N2O7S2 — CID 142380267

IUPACN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESCCS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)nc1
InChIInChI=1S/C22H28N2O7S2/c1-2-32(26,27)18-4-3-16(23-14-18)13-24-33(28,29)17-5-6-21-19(11-17)20(25)12-22(31-21)15-7-9-30-10-8-15/h3-6,11,14-15,20,22,24-25H,2,7-10,12-13H2,1H3
InChIKeyOPRWZXPIAFCCIF-UHFFFAOYSA-N
MW496.61 g/mol
LogP1.96
Rot. Bonds7

About N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide

N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide (PubChem CID 142380267) has the molecular formula C22H28N2O7S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide.

Molecular Properties

Compound NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
PubChem CID142380267
Molecular FormulaC22H28N2O7S2
Molecular Weight496.61 g/mol
Exact Mass496.13
IUPAC NameN-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
SMILESCCS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)nc1
InChIInChI=1S/C22H28N2O7S2/c1-2-32(26,27)18-4-3-16(23-14-18)13-24-33(28,29)17-5-6-21-19(11-17)20(25)12-22(31-21)15-7-9-30-10-8-15/h3-6,11,14-15,20,22,24-25H,2,7-10,12-13H2,1H3
InChIKeyOPRWZXPIAFCCIF-UHFFFAOYSA-N
XLogP1.96
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.61
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
The IUPAC name of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide (CID 142380267) is N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide.
What is the SMILES notation for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
The canonical SMILES for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide is CCS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc3c(c2)C(O)CC(C2CCOCC2)O3)nc1.
What is the InChIKey of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
The InChIKey is OPRWZXPIAFCCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O7S2/c1-2-32(26,27)18-4-3-16(23-14-18)13-24-33(28,29)17-5-6-21-19(11-17)20(25)12-22(31-21)15-7-9-30-10-8-15/h3-6,11,14-15,20,22,24-25H,2,7-10,12-13H2,1H3.
What are the key properties of N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide?
N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide has a molecular weight of 496.61 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethylsulfonyl-2-pyridinyl)methyl]-4-hydroxy-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide is sourced from PubChem (CID 142380267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).