N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide

C22H45NO6S — CID 170370676

IUPACN-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide
SMILESCOC(C)(C)CCOC(C)(C)CS(=O)(=O)NCC(C)(C)COCC(C)(C)CC(C)=O
InChIInChI=1S/C22H45NO6S/c1-18(24)13-19(2,3)15-28-16-20(4,5)14-23-30(25,26)17-22(8,9)29-12-11-21(6,7)27-10/h23H,11-17H2,1-10H3
InChIKeyVYVKXPXQWWDAPA-UHFFFAOYSA-N
MW451.67 g/mol
LogP3.56
Rot. Bonds16

About N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide

N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide (PubChem CID 170370676) has the molecular formula C22H45NO6S and a molecular weight of 451.67 g/mol. Its IUPAC name is N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide
PubChem CID170370676
Molecular FormulaC22H45NO6S
Molecular Weight451.67 g/mol
Exact Mass451.30
IUPAC NameN-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide
SMILESCOC(C)(C)CCOC(C)(C)CS(=O)(=O)NCC(C)(C)COCC(C)(C)CC(C)=O
InChIInChI=1S/C22H45NO6S/c1-18(24)13-19(2,3)15-28-16-20(4,5)14-23-30(25,26)17-22(8,9)29-12-11-21(6,7)27-10/h23H,11-17H2,1-10H3
InChIKeyVYVKXPXQWWDAPA-UHFFFAOYSA-N
XLogP3.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide?
The IUPAC name of N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide (CID 170370676) is N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide.
What is the SMILES notation for N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide?
The canonical SMILES for N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide is COC(C)(C)CCOC(C)(C)CS(=O)(=O)NCC(C)(C)COCC(C)(C)CC(C)=O.
What is the InChIKey of N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide?
The InChIKey is VYVKXPXQWWDAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H45NO6S/c1-18(24)13-19(2,3)15-28-16-20(4,5)14-23-30(25,26)17-22(8,9)29-12-11-21(6,7)27-10/h23H,11-17H2,1-10H3.
What are the key properties of N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide?
N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide has a molecular weight of 451.67 g/mol, XLogP of 3.56, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethyl-4-oxopentoxy)-2,2-dimethylpropyl]-2-(3-methoxy-3-methylbutoxy)-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 170370676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).