3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide

C9H13F2N3O4S2 — CID 114384038

IUPAC3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide
SMILESNCC(F)(F)CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C9H13F2N3O4S2/c10-9(11,5-12)6-14-20(17,18)8-3-1-2-7(4-8)19(13,15)16/h1-4,14H,5-6,12H2,(H2,13,15,16)
InChIKeyXLSMEBQWYGZFOD-UHFFFAOYSA-N
MW329.35 g/mol
LogP-0.79
Rot. Bonds6

About 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide

3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide (PubChem CID 114384038) has the molecular formula C9H13F2N3O4S2 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide
PubChem CID114384038
Molecular FormulaC9H13F2N3O4S2
Molecular Weight329.35 g/mol
Exact Mass329.03
IUPAC Name3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide
SMILESNCC(F)(F)CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIInChI=1S/C9H13F2N3O4S2/c10-9(11,5-12)6-14-20(17,18)8-3-1-2-7(4-8)19(13,15)16/h1-4,14H,5-6,12H2,(H2,13,15,16)
InChIKeyXLSMEBQWYGZFOD-UHFFFAOYSA-N
XLogP-0.79
TPSA132.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 5-0.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-amino-2,2-difluoropropyl)-3,4-dimethylbenzenesulfonamide
CID 114383921
3-N-(2,2-difluoroethyl)benzene-1,3-disulfonamide
CID 79090939
N-(3-amino-2,2-difluoropropyl)-3,4-dimethoxybenzenesulfonamide
CID 114384146
3-N-(2-ethoxy-2-methylpropyl)benzene-1,3-disulfonamide
CID 114943745
N-(3-amino-2,2-difluoropropyl)-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 114383991
N-(3-amino-2,2-difluoropropyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 120713011
benzene-1,3-disulfonamide
CID 3090044
N-(2,2-difluoro-3-hydroxypropyl)-3-fluorobenzenesulfonamide
CID 104858703
N-(3-amino-2,2-difluoropropyl)-4-(2,2,2-trifluoroethyl)benzenesulfonamide;hydrochloride
CID 120712963
N-(3-amino-2,2-difluoropropyl)-4-ethoxybenzenesulfonamide
CID 114383933
N-(3-amino-2,2-difluoropropyl)-2-bromo-5-(trifluoromethyl)benzenesulfonamide
CID 120712948
N-(2-amino-2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119988015

Frequently Asked Questions

What is the IUPAC name of 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide?
The IUPAC name of 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide (CID 114384038) is 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide?
The canonical SMILES for 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide is NCC(F)(F)CNS(=O)(=O)c1cccc(S(N)(=O)=O)c1.
What is the InChIKey of 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide?
The InChIKey is XLSMEBQWYGZFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O4S2/c10-9(11,5-12)6-14-20(17,18)8-3-1-2-7(4-8)19(13,15)16/h1-4,14H,5-6,12H2,(H2,13,15,16).
What are the key properties of 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide?
3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide has a molecular weight of 329.35 g/mol, XLogP of -0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(3-amino-2,2-difluoropropyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 114384038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).