N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide

C12H22F3N3O3S — CID 86869043

IUPACN-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O3S/c1-3-4-5-16(2)22(20,21)18-8-6-17(7-9-18)11(19)10-12(13,14)15/h3-10H2,1-2H3
InChIKeyBQULNZKMEKTIAA-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.06
Rot. Bonds6

About N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide

N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide (PubChem CID 86869043) has the molecular formula C12H22F3N3O3S and a molecular weight of 345.39 g/mol. Its IUPAC name is N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide
PubChem CID86869043
Molecular FormulaC12H22F3N3O3S
Molecular Weight345.39 g/mol
Exact Mass345.13
IUPAC NameN-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide
SMILESCCCCN(C)S(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C12H22F3N3O3S/c1-3-4-5-16(2)22(20,21)18-8-6-17(7-9-18)11(19)10-12(13,14)15/h3-10H2,1-2H3
InChIKeyBQULNZKMEKTIAA-UHFFFAOYSA-N
XLogP1.06
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide?
The IUPAC name of N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide (CID 86869043) is N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide.
What is the SMILES notation for N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide?
The canonical SMILES for N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide is CCCCN(C)S(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide?
The InChIKey is BQULNZKMEKTIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O3S/c1-3-4-5-16(2)22(20,21)18-8-6-17(7-9-18)11(19)10-12(13,14)15/h3-10H2,1-2H3.
What are the key properties of N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide?
N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide has a molecular weight of 345.39 g/mol, XLogP of 1.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide is sourced from PubChem (CID 86869043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).