N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide

C17H25NO5S — CID 18583970

IUPACN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC1COC2(CCCC2)O1
InChIInChI=1S/C17H25NO5S/c1-12-8-15(21-3)16(9-13(12)2)24(19,20)18-10-14-11-22-17(23-14)6-4-5-7-17/h8-9,14,18H,4-7,10-11H2,1-3H3
InChIKeyQTTQZNIPCVEQRN-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.28
Rot. Bonds5

About N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide

N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide (PubChem CID 18583970) has the molecular formula C17H25NO5S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide
PubChem CID18583970
Molecular FormulaC17H25NO5S
Molecular Weight355.46 g/mol
Exact Mass355.15
IUPAC NameN-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)NCC1COC2(CCCC2)O1
InChIInChI=1S/C17H25NO5S/c1-12-8-15(21-3)16(9-13(12)2)24(19,20)18-10-14-11-22-17(23-14)6-4-5-7-17/h8-9,14,18H,4-7,10-11H2,1-3H3
InChIKeyQTTQZNIPCVEQRN-UHFFFAOYSA-N
XLogP2.28
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide?
The IUPAC name of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide (CID 18583970) is N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide is COc1cc(C)c(C)cc1S(=O)(=O)NCC1COC2(CCCC2)O1.
What is the InChIKey of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide?
The InChIKey is QTTQZNIPCVEQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5S/c1-12-8-15(21-3)16(9-13(12)2)24(19,20)18-10-14-11-22-17(23-14)6-4-5-7-17/h8-9,14,18H,4-7,10-11H2,1-3H3.
What are the key properties of N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide?
N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide has a molecular weight of 355.46 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4-dioxaspiro[4.4]nonan-3-ylmethyl)-2-methoxy-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 18583970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).