N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide

C9H16F7N3O6S3 — CID 144518135

IUPACN-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide
SMILESCNCCNS(=O)(=O)C(F)(F)C(C)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(C)(F)F
InChIInChI=1S/C9H16F7N3O6S3/c1-6(10,8(13,14)27(22,23)18-5-4-17-3)9(15,16)28(24,25)19-26(20,21)7(2,11)12/h17-19H,4-5H2,1-3H3
InChIKeyDAROJCRNJUMVCC-UHFFFAOYSA-N
MW491.43 g/mol
LogP-0.10
Rot. Bonds11

About N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide

N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide (PubChem CID 144518135) has the molecular formula C9H16F7N3O6S3 and a molecular weight of 491.43 g/mol. Its IUPAC name is N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide.

Molecular Properties

Compound NameN-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide
PubChem CID144518135
Molecular FormulaC9H16F7N3O6S3
Molecular Weight491.43 g/mol
Exact Mass491.01
IUPAC NameN-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide
SMILESCNCCNS(=O)(=O)C(F)(F)C(C)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(C)(F)F
InChIInChI=1S/C9H16F7N3O6S3/c1-6(10,8(13,14)27(22,23)18-5-4-17-3)9(15,16)28(24,25)19-26(20,21)7(2,11)12/h17-19H,4-5H2,1-3H3
InChIKeyDAROJCRNJUMVCC-UHFFFAOYSA-N
XLogP-0.10
TPSA138.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.43
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide?
The IUPAC name of N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide (CID 144518135) is N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide.
What is the SMILES notation for N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide?
The canonical SMILES for N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide is CNCCNS(=O)(=O)C(F)(F)C(C)(F)C(F)(F)S(=O)(=O)NS(=O)(=O)C(C)(F)F.
What is the InChIKey of N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide?
The InChIKey is DAROJCRNJUMVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F7N3O6S3/c1-6(10,8(13,14)27(22,23)18-5-4-17-3)9(15,16)28(24,25)19-26(20,21)7(2,11)12/h17-19H,4-5H2,1-3H3.
What are the key properties of N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide?
N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide has a molecular weight of 491.43 g/mol, XLogP of -0.10, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-difluoroethylsulfonyl)-1,1,2,3,3-pentafluoro-2-methyl-N'-[2-(methylamino)ethyl]propane-1,3-disulfonamide is sourced from PubChem (CID 144518135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).