2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride

C12H17F2NO6S3 — CID 3135680

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride
SMILESCc1ccc(S(=O)(=O)N(CCS(=O)(=O)F)CCS(=O)(=O)F)cc1C
InChIInChI=1S/C12H17F2NO6S3/c1-10-3-4-12(9-11(10)2)24(20,21)15(5-7-22(13,16)17)6-8-23(14,18)19/h3-4,9H,5-8H2,1-2H3
InChIKeyNFPOCMWFQBCTDO-UHFFFAOYSA-N
MW405.47 g/mol
LogP0.89
Rot. Bonds8

About 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride

2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride (PubChem CID 3135680) has the molecular formula C12H17F2NO6S3 and a molecular weight of 405.47 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride
PubChem CID3135680
Molecular FormulaC12H17F2NO6S3
Molecular Weight405.47 g/mol
Exact Mass405.02
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride
SMILESCc1ccc(S(=O)(=O)N(CCS(=O)(=O)F)CCS(=O)(=O)F)cc1C
InChIInChI=1S/C12H17F2NO6S3/c1-10-3-4-12(9-11(10)2)24(20,21)15(5-7-22(13,16)17)6-8-23(14,18)19/h3-4,9H,5-8H2,1-2H3
InChIKeyNFPOCMWFQBCTDO-UHFFFAOYSA-N
XLogP0.89
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-fluorosulfonylethyl-(4-methylphenyl)sulfonylamino]ethanesulfonyl fluoride
CID 2829825
N-(2-aminoethyl)-3,4-dimethyl-N-propylbenzenesulfonamide
CID 55150398
N-(3-aminopropyl)-N-(2-methoxyethyl)-3,4-dimethylbenzenesulfonamide
CID 63287373
N-benzyl-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 35767176
N-[4-(diethylsulfamoyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 2696950
4-bromo-N,N-dibutyl-3-methylbenzenesulfonamide
CID 60707695
N-(2-cyanopropyl)-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 47387971
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-[2-(dimethylamino)ethyl]-3,4-dimethyl-N-phenylbenzenesulfonamide
CID 60604204
N-(2-cyanoethyl)-3,4-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 54996736
N-(2-hydroxyethyl)-3,4-dimethyl-N-phenylbenzenesulfonamide
CID 38868903
N-[4-(diethylamino)phenyl]-N-(3,4-dimethylphenyl)sulfonyl-3,4-dimethylbenzenesulfonamide
CID 6432220

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride (CID 3135680) is 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride is Cc1ccc(S(=O)(=O)N(CCS(=O)(=O)F)CCS(=O)(=O)F)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride?
The InChIKey is NFPOCMWFQBCTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NO6S3/c1-10-3-4-12(9-11(10)2)24(20,21)15(5-7-22(13,16)17)6-8-23(14,18)19/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride?
2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride has a molecular weight of 405.47 g/mol, XLogP of 0.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-(2-fluorosulfonylethyl)amino]ethanesulfonyl fluoride is sourced from PubChem (CID 3135680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).