N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline

C14H11F2N3O2S2 — CID 167747345

IUPACN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1ccc2nsnc2c1)C(F)F
InChIInChI=1S/C14H11F2N3O2S2/c15-14(16)23(20,21)13-4-2-1-3-11(13)17-8-9-5-6-10-12(7-9)19-22-18-10/h1-7,14,17H,8H2
InChIKeyFDZLNPKVONAOJO-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.30
Rot. Bonds5

About N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline

N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline (PubChem CID 167747345) has the molecular formula C14H11F2N3O2S2 and a molecular weight of 355.39 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline
PubChem CID167747345
Molecular FormulaC14H11F2N3O2S2
Molecular Weight355.39 g/mol
Exact Mass355.03
IUPAC NameN-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccccc1NCc1ccc2nsnc2c1)C(F)F
InChIInChI=1S/C14H11F2N3O2S2/c15-14(16)23(20,21)13-4-2-1-3-11(13)17-8-9-5-6-10-12(7-9)19-22-18-10/h1-7,14,17H,8H2
InChIKeyFDZLNPKVONAOJO-UHFFFAOYSA-N
XLogP3.30
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-chloro-4-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
CID 133282760
N-[[3-(difluoromethoxy)phenyl]methyl]-2-(difluoromethylsulfonyl)aniline
CID 133300175
2-(difluoromethylsulfonyl)-N-(1,3-thiazol-4-ylmethyl)aniline
CID 61169847
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-2-(difluoromethylsulfonyl)aniline
CID 78882962
N-[3-[[2-(difluoromethylsulfonyl)anilino]methyl]phenyl]-3-fluorobenzamide
CID 133297960
2-(difluoromethylsulfonyl)-N-[[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]methyl]aniline
CID 133300147
2-(difluoromethylsulfonyl)-N-(2-pyridin-4-ylethyl)aniline
CID 60904511
N-[(2-bromo-5-fluorophenyl)methyl]-2-(difluoromethylsulfonyl)aniline
CID 78901267
N-[3-[[2-(difluoromethylsulfonyl)anilino]methyl]phenyl]-4-methylbenzamide
CID 133297905
3-[2-(difluoromethylsulfonyl)anilino]propan-1-ol
CID 43455403
2-(difluoromethylsulfonyl)-N-(2-methylsulfonylethyl)aniline
CID 54934651
3-[2-(difluoromethylsulfonyl)anilino]propane-1,2-diol
CID 66177121

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline?
The IUPAC name of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline (CID 167747345) is N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline is O=S(=O)(c1ccccc1NCc1ccc2nsnc2c1)C(F)F.
What is the InChIKey of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline?
The InChIKey is FDZLNPKVONAOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O2S2/c15-14(16)23(20,21)13-4-2-1-3-11(13)17-8-9-5-6-10-12(7-9)19-22-18-10/h1-7,14,17H,8H2.
What are the key properties of N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline?
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline has a molecular weight of 355.39 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 167747345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).