N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide

C12H25F3N2O2S — CID 83067716

IUPACN-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
SMILESCCCN(C(C)(CC)CN)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H25F3N2O2S/c1-4-8-17(11(3,5-2)10-16)20(18,19)9-6-7-12(13,14)15/h4-10,16H2,1-3H3
InChIKeyRXMSKVKWASTYQF-UHFFFAOYSA-N
MW318.41 g/mol
LogP2.50
Rot. Bonds9

About N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide

N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide (PubChem CID 83067716) has the molecular formula C12H25F3N2O2S and a molecular weight of 318.41 g/mol. Its IUPAC name is N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
PubChem CID83067716
Molecular FormulaC12H25F3N2O2S
Molecular Weight318.41 g/mol
Exact Mass318.16
IUPAC NameN-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide
SMILESCCCN(C(C)(CC)CN)S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C12H25F3N2O2S/c1-4-8-17(11(3,5-2)10-16)20(18,19)9-6-7-12(13,14)15/h4-10,16H2,1-3H3
InChIKeyRXMSKVKWASTYQF-UHFFFAOYSA-N
XLogP2.50
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The IUPAC name of N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide (CID 83067716) is N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide.
What is the SMILES notation for N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The canonical SMILES for N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide is CCCN(C(C)(CC)CN)S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
The InChIKey is RXMSKVKWASTYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25F3N2O2S/c1-4-8-17(11(3,5-2)10-16)20(18,19)9-6-7-12(13,14)15/h4-10,16H2,1-3H3.
What are the key properties of N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide?
N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide has a molecular weight of 318.41 g/mol, XLogP of 2.50, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-2-methylbutan-2-yl)-4,4,4-trifluoro-N-propylbutane-1-sulfonamide is sourced from PubChem (CID 83067716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).