4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide

C11H23F3N4O2S — CID 114803525

IUPAC4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESNCCCCN1CCCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H23F3N4O2S/c12-11(13,14)10-16-21(19,20)18-7-3-6-17(8-9-18)5-2-1-4-15/h16H,1-10,15H2
InChIKeyDTMNPAHLEFBQJD-UHFFFAOYSA-N
MW332.39 g/mol
LogP0.13
Rot. Bonds7

About 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide

4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (PubChem CID 114803525) has the molecular formula C11H23F3N4O2S and a molecular weight of 332.39 g/mol. Its IUPAC name is 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound Name4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
PubChem CID114803525
Molecular FormulaC11H23F3N4O2S
Molecular Weight332.39 g/mol
Exact Mass332.15
IUPAC Name4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESNCCCCN1CCCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C11H23F3N4O2S/c12-11(13,14)10-16-21(19,20)18-7-3-6-17(8-9-18)5-2-1-4-15/h16H,1-10,15H2
InChIKeyDTMNPAHLEFBQJD-UHFFFAOYSA-N
XLogP0.13
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (CID 114803525) is 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is NCCCCN1CCCN(S(=O)(=O)NCC(F)(F)F)CC1.
What is the InChIKey of 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is DTMNPAHLEFBQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23F3N4O2S/c12-11(13,14)10-16-21(19,20)18-7-3-6-17(8-9-18)5-2-1-4-15/h16H,1-10,15H2.
What are the key properties of 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 332.39 g/mol, XLogP of 0.13, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobutyl)-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 114803525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).