3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate

C16H33NO4S — CID 118348646

IUPAC3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCCNS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C16H33NO4S/c1-14(2,3)12-16(7,15(4,5)6)13(18)21-11-9-10-17-22(8,19)20/h17H,9-12H2,1-8H3
InChIKeySEZRXZSWFHRMET-UHFFFAOYSA-N
MW335.51 g/mol
LogP2.96
Rot. Bonds7

About 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate

3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 118348646) has the molecular formula C16H33NO4S and a molecular weight of 335.51 g/mol. Its IUPAC name is 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
PubChem CID118348646
Molecular FormulaC16H33NO4S
Molecular Weight335.51 g/mol
Exact Mass335.21
IUPAC Name3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate
SMILESCC(C)(C)CC(C)(C(=O)OCCCNS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C16H33NO4S/c1-14(2,3)12-16(7,15(4,5)6)13(18)21-11-9-10-17-22(8,19)20/h17H,9-12H2,1-8H3
InChIKeySEZRXZSWFHRMET-UHFFFAOYSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.51
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[dimethyl(propan-2-yl)-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 146492353
hexyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87451205
1,3-bis(methanesulfonamido)propan-2-yl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 118348648
2-hydroxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 87664752
2-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethylamino]-2-oxoethanesulfonic acid
CID 146951884
3-[bis[(trimethyl-λ4-sulfanyl)oxy]-trimethylsilyloxy-λ4-sulfanyl]propyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123320535
3-(methylamino)propyl 2-ethyl-2,3,3-trimethylbutanoate
CID 138567163
2-formyloxyethyl 2-tert-butyl-2,4,4-trimethylpentanoate
CID 89423770
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-4-oxobutanoic acid
CID 89151668
N-(4,4-dimethylpentyl)methanesulfonamide
CID 20776366
CID 163589043
CID 163589043
butyl 2-[3-(methanesulfonamido)propylamino]acetate
CID 106336288

Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The IUPAC name of 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate (CID 118348646) is 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate.
What is the SMILES notation for 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The canonical SMILES for 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate is CC(C)(C)CC(C)(C(=O)OCCCNS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
The InChIKey is SEZRXZSWFHRMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33NO4S/c1-14(2,3)12-16(7,15(4,5)6)13(18)21-11-9-10-17-22(8,19)20/h17H,9-12H2,1-8H3.
What are the key properties of 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate?
3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 335.51 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfonamido)propyl 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 118348646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).