3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide

C12H24F2N2O4S2 — CID 166282386

IUPAC3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide
SMILESCC1CN(S(=O)(=O)CCCS(=O)(=O)N(C)C)CCC(F)(F)C1
InChIInChI=1S/C12H24F2N2O4S2/c1-11-9-12(13,14)5-6-16(10-11)22(19,20)8-4-7-21(17,18)15(2)3/h11H,4-10H2,1-3H3
InChIKeyFRCPAGPPXAIPNB-UHFFFAOYSA-N
MW362.46 g/mol
LogP0.96
Rot. Bonds6

About 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide

3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide (PubChem CID 166282386) has the molecular formula C12H24F2N2O4S2 and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide
PubChem CID166282386
Molecular FormulaC12H24F2N2O4S2
Molecular Weight362.46 g/mol
Exact Mass362.11
IUPAC Name3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide
SMILESCC1CN(S(=O)(=O)CCCS(=O)(=O)N(C)C)CCC(F)(F)C1
InChIInChI=1S/C12H24F2N2O4S2/c1-11-9-12(13,14)5-6-16(10-11)22(19,20)8-4-7-21(17,18)15(2)3/h11H,4-10H2,1-3H3
InChIKeyFRCPAGPPXAIPNB-UHFFFAOYSA-N
XLogP0.96
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide?
The IUPAC name of 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide (CID 166282386) is 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide.
What is the SMILES notation for 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide?
The canonical SMILES for 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide is CC1CN(S(=O)(=O)CCCS(=O)(=O)N(C)C)CCC(F)(F)C1.
What is the InChIKey of 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide?
The InChIKey is FRCPAGPPXAIPNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2N2O4S2/c1-11-9-12(13,14)5-6-16(10-11)22(19,20)8-4-7-21(17,18)15(2)3/h11H,4-10H2,1-3H3.
What are the key properties of 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide?
3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide has a molecular weight of 362.46 g/mol, XLogP of 0.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5-difluoro-3-methylazepan-1-yl)sulfonyl-N,N-dimethylpropane-1-sulfonamide is sourced from PubChem (CID 166282386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).