(2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

C23H33NO8S — CID 23760456

IUPAC(2R,4S)-4-cyclohexyl-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](C3CCCCC3)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C23H33NO8S/c1-30-19-7-9-20(10-8-19)33(28,29)24(11-13-25)12-14-31-22-16-18(15-21(32-22)23(26)27)17-5-3-2-4-6-17/h7-10,15,17-18,22,25H,2-6,11-14,16H2,1H3,(H,26,27)/t18-,22+/m0/s1
InChIKeyXNKDHMRLILWWCT-PGRDOPGGSA-N
MW483.58 g/mol
LogP2.61
Rot. Bonds11

About (2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid

(2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (PubChem CID 23760456) has the molecular formula C23H33NO8S and a molecular weight of 483.58 g/mol. Its IUPAC name is (2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid
PubChem CID23760456
Molecular FormulaC23H33NO8S
Molecular Weight483.58 g/mol
Exact Mass483.19
IUPAC Name(2R,4S)-4-cyclohexyl-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](C3CCCCC3)C=C(C(=O)O)O2)cc1
InChIInChI=1S/C23H33NO8S/c1-30-19-7-9-20(10-8-19)33(28,29)24(11-13-25)12-14-31-22-16-18(15-21(32-22)23(26)27)17-5-3-2-4-6-17/h7-10,15,17-18,22,25H,2-6,11-14,16H2,1H3,(H,26,27)/t18-,22+/m0/s1
InChIKeyXNKDHMRLILWWCT-PGRDOPGGSA-N
XLogP2.61
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The IUPAC name of (2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid (CID 23760456) is (2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The canonical SMILES for (2R,4S)-4-cyclohexyl-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](C3CCCCC3)C=C(C(=O)O)O2)cc1.
What is the InChIKey of (2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
The InChIKey is XNKDHMRLILWWCT-PGRDOPGGSA-N. The full InChI is InChI=1S/C23H33NO8S/c1-30-19-7-9-20(10-8-19)33(28,29)24(11-13-25)12-14-31-22-16-18(15-21(32-22)23(26)27)17-5-3-2-4-6-17/h7-10,15,17-18,22,25H,2-6,11-14,16H2,1H3,(H,26,27)/t18-,22+/m0/s1.
What are the key properties of (2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid?
(2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid has a molecular weight of 483.58 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-cyclohexyl-2-[2-[2-hydroxyethyl-(4-methoxyphenyl)sulfonylamino]ethoxy]-3,4-dihydro-2H-pyran-6-carboxylic acid is sourced from PubChem (CID 23760456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).