3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole

C16H13F2NO2S — CID 101186330

IUPAC3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC(=C(F)F)c3ccccc32)cc1
InChIInChI=1S/C16H13F2NO2S/c1-11-6-8-12(9-7-11)22(20,21)19-10-14(16(17)18)13-4-2-3-5-15(13)19/h2-9H,10H2,1H3
InChIKeyGNAZLKBJQULPEJ-UHFFFAOYSA-N
MW321.35 g/mol
LogP3.81
Rot. Bonds2

About 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole

3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole (PubChem CID 101186330) has the molecular formula C16H13F2NO2S and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole.

Molecular Properties

Compound Name3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
PubChem CID101186330
Molecular FormulaC16H13F2NO2S
Molecular Weight321.35 g/mol
Exact Mass321.06
IUPAC Name3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole
SMILESCc1ccc(S(=O)(=O)N2CC(=C(F)F)c3ccccc32)cc1
InChIInChI=1S/C16H13F2NO2S/c1-11-6-8-12(9-7-11)22(20,21)19-10-14(16(17)18)13-4-2-3-5-15(13)19/h2-9H,10H2,1H3
InChIKeyGNAZLKBJQULPEJ-UHFFFAOYSA-N
XLogP3.81
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4Z)-4-(hydroxymethylidene)-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-one
CID 44723400
2-chloro-5-(4-methylphenyl)sulfonyl-6H-phenanthridine
CID 56927367
5-(4-methylphenyl)sulfonyl-2,4-dihydropyrazolo[4,3-c]quinoline-3-carboxylic acid
CID 68974373
3-iodo-1-(4-methylphenyl)sulfonyl-4-thiophen-3-yl-2H-quinoline
CID 86053256
1-(4-methylphenyl)sulfonyl-3-phenyl-2H-quinoline
CID 175302706
5-(4-methylphenyl)sulfonyl-3-methylsulfanyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 12597587
N-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1-benzazepin-5-imine
CID 10520340
1-(4-methylphenyl)sulfonyl-2,3,4,5-tetrahydro-6,1-benzoxazonin-7-one
CID 102529621
(2E)-2-[4,4-difluoro-1-(4-methylphenyl)sulfonyl-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
CID 18324689
1-(2-methylphenyl)sulfonyl-5-(4-methylphenyl)sulfonyl-3-phenyl-4H-thieno[3,4-c]quinoline 2,2-dioxide
CID 175845915
3-(2,2-difluoroethyl)-1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-one
CID 164898133
1-(4-chlorophenyl)sulfonyl-2H-indol-3-one
CID 172633432

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole?
The IUPAC name of 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole (CID 101186330) is 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole.
What is the SMILES notation for 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole?
The canonical SMILES for 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole is Cc1ccc(S(=O)(=O)N2CC(=C(F)F)c3ccccc32)cc1.
What is the InChIKey of 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole?
The InChIKey is GNAZLKBJQULPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO2S/c1-11-6-8-12(9-7-11)22(20,21)19-10-14(16(17)18)13-4-2-3-5-15(13)19/h2-9H,10H2,1H3.
What are the key properties of 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole?
3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole has a molecular weight of 321.35 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylidene)-1-(4-methylphenyl)sulfonyl-2H-indole is sourced from PubChem (CID 101186330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).