N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide

C16H23NO5S — CID 97255319

IUPACN-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)c(C)c1
InChIInChI=1S/C16H23NO5S/c1-12-9-14(20-2)3-4-15(12)23(18,19)17-13-5-7-22-16(10-13)6-8-21-11-16/h3-4,9,13,17H,5-8,10-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyAQSPPIPUIYKFMP-CJNGLKHVSA-N
MW341.43 g/mol
LogP1.62
Rot. Bonds4

About N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide

N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide (PubChem CID 97255319) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide
PubChem CID97255319
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC NameN-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)c(C)c1
InChIInChI=1S/C16H23NO5S/c1-12-9-14(20-2)3-4-15(12)23(18,19)17-13-5-7-22-16(10-13)6-8-21-11-16/h3-4,9,13,17H,5-8,10-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyAQSPPIPUIYKFMP-CJNGLKHVSA-N
XLogP1.62
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide?
The IUPAC name of N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide (CID 97255319) is N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide?
The canonical SMILES for N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide is COc1ccc(S(=O)(=O)N[C@@H]2CCO[C@@]3(CCOC3)C2)c(C)c1.
What is the InChIKey of N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide?
The InChIKey is AQSPPIPUIYKFMP-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-12-9-14(20-2)3-4-15(12)23(18,19)17-13-5-7-22-16(10-13)6-8-21-11-16/h3-4,9,13,17H,5-8,10-11H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide?
N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide has a molecular weight of 341.43 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R,9R)-2,6-dioxaspiro[4.5]decan-9-yl]-4-methoxy-2-methylbenzenesulfonamide is sourced from PubChem (CID 97255319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).