4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline

C12H15F2NO2S3 — CID 115685302

IUPAC4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CSCCS2)cc1)C(F)F
InChIInChI=1S/C12H15F2NO2S3/c13-12(14)20(16,17)11-3-1-9(2-4-11)15-7-10-8-18-5-6-19-10/h1-4,10,12,15H,5-8H2
InChIKeyRKAMUQCDIPCYPQ-UHFFFAOYSA-N
MW339.45 g/mol
LogP2.94
Rot. Bonds5

About 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline

4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline (PubChem CID 115685302) has the molecular formula C12H15F2NO2S3 and a molecular weight of 339.45 g/mol. Its IUPAC name is 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline
PubChem CID115685302
Molecular FormulaC12H15F2NO2S3
Molecular Weight339.45 g/mol
Exact Mass339.02
IUPAC Name4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CSCCS2)cc1)C(F)F
InChIInChI=1S/C12H15F2NO2S3/c13-12(14)20(16,17)11-3-1-9(2-4-11)15-7-10-8-18-5-6-19-10/h1-4,10,12,15H,5-8H2
InChIKeyRKAMUQCDIPCYPQ-UHFFFAOYSA-N
XLogP2.94
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(difluoromethylsulfonyl)-N-(oxan-4-ylmethyl)aniline
CID 62350308
3-[[4-(difluoromethylsulfonyl)anilino]methyl]cyclopentan-1-ol
CID 103269700
N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 115685195
4-(difluoromethylsulfonyl)-N-[(1-ethylpyrrolidin-2-yl)methyl]aniline
CID 43455316
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
N-(1,4-dithian-2-ylmethyl)-3-methyl-5-nitroaniline
CID 113489464
4-(1,4-dithian-2-ylmethylamino)-2-methylbenzoic acid
CID 113489433
N-[4-(difluoromethylsulfonyl)phenyl]thiomorpholine-3-carboxamide
CID 82906170
N-(2-cyclopropylpropyl)-4-(difluoromethylsulfonyl)aniline
CID 115591435
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
N-ethyl-4-(thiolan-3-ylmethylamino)benzenesulfonamide
CID 107131760

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline?
The IUPAC name of 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline (CID 115685302) is 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline.
What is the SMILES notation for 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline?
The canonical SMILES for 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline is O=S(=O)(c1ccc(NCC2CSCCS2)cc1)C(F)F.
What is the InChIKey of 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline?
The InChIKey is RKAMUQCDIPCYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2S3/c13-12(14)20(16,17)11-3-1-9(2-4-11)15-7-10-8-18-5-6-19-10/h1-4,10,12,15H,5-8H2.
What are the key properties of 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline?
4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline has a molecular weight of 339.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethylsulfonyl)-N-(1,4-dithian-2-ylmethyl)aniline is sourced from PubChem (CID 115685302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).