N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide

C15H30F3NO5S2 — CID 166842566

IUPACN-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide
SMILESCC(C)C(C)(C(C)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C15H30F3NO5S2/c1-11(2)14(7,13(4,5)6)12(3)24-9-8-10-25(20,21)19-26(22,23)15(16,17)18/h11-12,19H,8-10H2,1-7H3
InChIKeyAXGAJTIQTCQSRV-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.26
Rot. Bonds9

About N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide

N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide (PubChem CID 166842566) has the molecular formula C15H30F3NO5S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide
PubChem CID166842566
Molecular FormulaC15H30F3NO5S2
Molecular Weight425.54 g/mol
Exact Mass425.15
IUPAC NameN-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide
SMILESCC(C)C(C)(C(C)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C15H30F3NO5S2/c1-11(2)14(7,13(4,5)6)12(3)24-9-8-10-25(20,21)19-26(22,23)15(16,17)18/h11-12,19H,8-10H2,1-7H3
InChIKeyAXGAJTIQTCQSRV-UHFFFAOYSA-N
XLogP3.26
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide?
The IUPAC name of N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide (CID 166842566) is N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide.
What is the SMILES notation for N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide?
The canonical SMILES for N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide is CC(C)C(C)(C(C)OCCCS(=O)(=O)NS(=O)(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide?
The InChIKey is AXGAJTIQTCQSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3NO5S2/c1-11(2)14(7,13(4,5)6)12(3)24-9-8-10-25(20,21)19-26(22,23)15(16,17)18/h11-12,19H,8-10H2,1-7H3.
What are the key properties of N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide?
N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide has a molecular weight of 425.54 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(trifluoromethylsulfonyl)-3-(3,4,4-trimethyl-3-propan-2-ylpentan-2-yl)oxypropane-1-sulfonamide is sourced from PubChem (CID 166842566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).