N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide

C10H20F3N3O2S — CID 55010626

IUPACN-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C10H20F3N3O2S/c1-9(2)16(8-10(11,12)13)19(17,18)15-6-3-4-14-5-7-15/h9,14H,3-8H2,1-2H3
InChIKeyUYWNIEWHOOCNHF-UHFFFAOYSA-N
MW303.35 g/mol
LogP0.80
Rot. Bonds4

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

N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (PubChem CID 55010626) has the molecular formula C10H20F3N3O2S and a molecular weight of 303.35 g/mol. Its IUPAC name is N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.

Molecular Properties

Compound NameN-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
PubChem CID55010626
Molecular FormulaC10H20F3N3O2S
Molecular Weight303.35 g/mol
Exact Mass303.12
IUPAC NameN-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide
SMILESCC(C)N(CC(F)(F)F)S(=O)(=O)N1CCCNCC1
InChIInChI=1S/C10H20F3N3O2S/c1-9(2)16(8-10(11,12)13)19(17,18)15-6-3-4-14-5-7-15/h9,14H,3-8H2,1-2H3
InChIKeyUYWNIEWHOOCNHF-UHFFFAOYSA-N
XLogP0.80
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The IUPAC name of N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide (CID 55010626) is N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide.
What is the SMILES notation for N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The canonical SMILES for N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is CC(C)N(CC(F)(F)F)S(=O)(=O)N1CCCNCC1.
What is the InChIKey of N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
The InChIKey is UYWNIEWHOOCNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O2S/c1-9(2)16(8-10(11,12)13)19(17,18)15-6-3-4-14-5-7-15/h9,14H,3-8H2,1-2H3.
What are the key properties of N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide?
N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide has a molecular weight of 303.35 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-N-(2,2,2-trifluoroethyl)-1,4-diazepane-1-sulfonamide is sourced from PubChem (CID 55010626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).