(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

C24H27NO10S — CID 6670658

IUPAC(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C24H27NO10S/c1-31-18-3-5-19(6-4-18)36(29,30)25(8-10-26)9-11-32-23-14-17(13-22(35-23)24(27)28)16-2-7-20-21(12-16)34-15-33-20/h2-7,12-13,17,23,26H,8-11,14-15H2,1H3,(H,27,28)/t17-,23+/m1/s1
InChIKeyUZCBYAYEBQDLMC-HXOBKFHXSA-N
MW521.54 g/mol
LogP1.92
Rot. Bonds11

About (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 6670658) has the molecular formula C24H27NO10S and a molecular weight of 521.54 g/mol. Its IUPAC name is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID6670658
Molecular FormulaC24H27NO10S
Molecular Weight521.54 g/mol
Exact Mass521.14
IUPAC Name(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
SMILESCOc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C24H27NO10S/c1-31-18-3-5-19(6-4-18)36(29,30)25(8-10-26)9-11-32-23-14-17(13-22(35-23)24(27)28)16-2-7-20-21(12-16)34-15-33-20/h2-7,12-13,17,23,26H,8-11,14-15H2,1H3,(H,27,28)/t17-,23+/m1/s1
InChIKeyUZCBYAYEBQDLMC-HXOBKFHXSA-N
XLogP1.92
TPSA141.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 6670658) is (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is COc1ccc(S(=O)(=O)N(CCO)CCO[C@@H]2C[C@H](c3ccc4c(c3)OCO4)C=C(C(=O)O)O2)cc1.
What is the InChIKey of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is UZCBYAYEBQDLMC-HXOBKFHXSA-N. The full InChI is InChI=1S/C24H27NO10S/c1-31-18-3-5-19(6-4-18)36(29,30)25(8-10-26)9-11-32-23-14-17(13-22(35-23)24(27)28)16-2-7-20-21(12-16)34-15-33-20/h2-7,12-13,17,23,26H,8-11,14-15H2,1H3,(H,27,28)/t17-,23+/m1/s1.
What are the key properties of (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 521.54 g/mol, XLogP of 1.92, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(1,3-benzodioxol-5-yl)-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 6670658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).