N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide

C16H25NO5S — CID 102023241

IUPACN-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide
SMILESCCCOc1ccc2c(c1)[C@@H](N(C)S(C)(=O)=O)[C@H](O)C(C)(C)O2
InChIInChI=1S/C16H25NO5S/c1-6-9-21-11-7-8-13-12(10-11)14(17(4)23(5,19)20)15(18)16(2,3)22-13/h7-8,10,14-15,18H,6,9H2,1-5H3/t14-,15+/m1/s1
InChIKeyWYJVNBJXXVCVIH-CABCVRRESA-N
MW343.45 g/mol
LogP1.94
Rot. Bonds5

About N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide

N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide (PubChem CID 102023241) has the molecular formula C16H25NO5S and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide
PubChem CID102023241
Molecular FormulaC16H25NO5S
Molecular Weight343.45 g/mol
Exact Mass343.15
IUPAC NameN-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide
SMILESCCCOc1ccc2c(c1)[C@@H](N(C)S(C)(=O)=O)[C@H](O)C(C)(C)O2
InChIInChI=1S/C16H25NO5S/c1-6-9-21-11-7-8-13-12(10-11)14(17(4)23(5,19)20)15(18)16(2,3)22-13/h7-8,10,14-15,18H,6,9H2,1-5H3/t14-,15+/m1/s1
InChIKeyWYJVNBJXXVCVIH-CABCVRRESA-N
XLogP1.94
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide?
The IUPAC name of N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide (CID 102023241) is N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide is CCCOc1ccc2c(c1)[C@@H](N(C)S(C)(=O)=O)[C@H](O)C(C)(C)O2.
What is the InChIKey of N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide?
The InChIKey is WYJVNBJXXVCVIH-CABCVRRESA-N. The full InChI is InChI=1S/C16H25NO5S/c1-6-9-21-11-7-8-13-12(10-11)14(17(4)23(5,19)20)15(18)16(2,3)22-13/h7-8,10,14-15,18H,6,9H2,1-5H3/t14-,15+/m1/s1.
What are the key properties of N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide?
N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide has a molecular weight of 343.45 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 102023241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).