2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one

C19H40N2O6S — CID 170381769

IUPAC2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one
SMILESCCC(C)CCOCCOCCOCC(CCC(=O)C(C)C)NS(=O)(=O)NC
InChIInChI=1S/C19H40N2O6S/c1-6-17(4)9-10-25-11-12-26-13-14-27-15-18(21-28(23,24)20-5)7-8-19(22)16(2)3/h16-18,20-21H,6-15H2,1-5H3
InChIKeyYUKDOGOTBYQWNK-UHFFFAOYSA-N
MW424.60 g/mol
LogP1.90
Rot. Bonds19

About 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one

2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one (PubChem CID 170381769) has the molecular formula C19H40N2O6S and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one.

Molecular Properties

Compound Name2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one
PubChem CID170381769
Molecular FormulaC19H40N2O6S
Molecular Weight424.60 g/mol
Exact Mass424.26
IUPAC Name2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one
SMILESCCC(C)CCOCCOCCOCC(CCC(=O)C(C)C)NS(=O)(=O)NC
InChIInChI=1S/C19H40N2O6S/c1-6-17(4)9-10-25-11-12-26-13-14-27-15-18(21-28(23,24)20-5)7-8-19(22)16(2)3/h16-18,20-21H,6-15H2,1-5H3
InChIKeyYUKDOGOTBYQWNK-UHFFFAOYSA-N
XLogP1.90
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1,3-bis[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ylamino]-3-methylbutan-2-one
CID 167420722
1-[1,3-bis[2-(2-propan-2-yloxyethoxy)ethoxy]propan-2-ylamino]-3-methylbutan-2-one
CID 167420848
4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylpentane
CID 126547555
4-methyl-1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 176650799
6-fluoro-2-methyl-7-[2-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]ethoxy]heptan-3-one
CID 158153772
3-methyl-1-propoxypentane
CID 123388243
N-[2-(3-methylpentoxy)ethyl]-5-propan-2-yloxypentanamide;molecular hydrogen
CID 177338040
4-hydroxy-N-[2-[2-(4-methylhexoxy)ethoxy]ethyl]butanamide
CID 163400778
2-methyl-N-[2-[2-[2-[2-(4-methyl-3-oxopentoxy)ethoxy]ethoxy]ethoxy]ethyl]butanamide
CID 176577667
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
N-[1-(4-methyl-3-oxopentoxy)-3-(3-oxobutoxy)propan-2-yl]acetamide
CID 167221569

Frequently Asked Questions

What is the IUPAC name of 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one?
The IUPAC name of 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one (CID 170381769) is 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one.
What is the SMILES notation for 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one?
The canonical SMILES for 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one is CCC(C)CCOCCOCCOCC(CCC(=O)C(C)C)NS(=O)(=O)NC.
What is the InChIKey of 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one?
The InChIKey is YUKDOGOTBYQWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40N2O6S/c1-6-17(4)9-10-25-11-12-26-13-14-27-15-18(21-28(23,24)20-5)7-8-19(22)16(2)3/h16-18,20-21H,6-15H2,1-5H3.
What are the key properties of 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one?
2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one has a molecular weight of 424.60 g/mol, XLogP of 1.90, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-[2-[2-(3-methylpentoxy)ethoxy]ethoxy]-6-(methylsulfamoylamino)heptan-3-one is sourced from PubChem (CID 170381769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).