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

C10H20F3N3O2S — CID 55010625

IUPACN-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C10H20F3N3O2S/c1-2-6-16(9-10(11,12)13)19(17,18)15-7-3-4-14-5-8-15/h14H,2-9H2,1H3
InChIKeyXCCRPAMVWYCRTI-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.80
Rot. Bonds5

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

N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (PubChem CID 55010625) has the molecular formula C10H20F3N3O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
PubChem CID55010625
Molecular FormulaC10H20F3N3O2S
Molecular Weight303.35 g/mol
Exact Mass303.12
IUPAC NameN-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESCCCN(CC(F)(F)F)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C10H20F3N3O2S/c1-2-6-16(9-10(11,12)13)19(17,18)15-7-3-4-14-5-8-15/h14H,2-9H2,1H3
InChIKeyXCCRPAMVWYCRTI-UHFFFAOYSA-N
XLogP0.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (CID 55010625) is N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is CCCN(CC(F)(F)F)S(=O)(=O)N1CCCNCC1.
What is the InChIKey of N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is XCCRPAMVWYCRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O2S/c1-2-6-16(9-10(11,12)13)19(17,18)15-7-3-4-14-5-8-15/h14H,2-9H2,1H3.
What are the key properties of N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 303.35 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 55010625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).