N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine

C13H17ClF3N3O2S — CID 167946353

IUPACN-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine
SMILESO=S(=O)(NCCNC1Cc2ccc(Cl)cc2C1)NCC(F)(F)F
InChIInChI=1S/C13H17ClF3N3O2S/c14-11-2-1-9-6-12(7-10(9)5-11)18-3-4-19-23(21,22)20-8-13(15,16)17/h1-2,5,12,18-20H,3-4,6-8H2
InChIKeyFMIABGFKSRCOJX-UHFFFAOYSA-N
MW371.81 g/mol
LogP1.38
Rot. Bonds7

About N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine

N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine (PubChem CID 167946353) has the molecular formula C13H17ClF3N3O2S and a molecular weight of 371.81 g/mol. Its IUPAC name is N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine
PubChem CID167946353
Molecular FormulaC13H17ClF3N3O2S
Molecular Weight371.81 g/mol
Exact Mass371.07
IUPAC NameN-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine
SMILESO=S(=O)(NCCNC1Cc2ccc(Cl)cc2C1)NCC(F)(F)F
InChIInChI=1S/C13H17ClF3N3O2S/c14-11-2-1-9-6-12(7-10(9)5-11)18-3-4-19-23(21,22)20-8-13(15,16)17/h1-2,5,12,18-20H,3-4,6-8H2
InChIKeyFMIABGFKSRCOJX-UHFFFAOYSA-N
XLogP1.38
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.81
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-methyl-5-chloro-2-indanamine
CID 20347845
5-chloro-N-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]-2,3-dihydro-1H-inden-1-amine
CID 75497169
7-Chloro-2,2-difluoro-1-(sulfamoylamino)-1,3-dihydroindene
CID 72706591
5-Chloro-2,2,7-trifluoro-1-(sulfamoylamino)-1,3-dihydroindene
CID 72706656
5-chloro-7-fluoro-1-(sulfamoylamino)-2,3-dihydro-1H-indene
CID 72706726
(1S)-7-chloro-2,2-difluoro-1-(sulfamoylamino)-1,3-dihydroindene
CID 117750099
(1S)-5-chloro-2,2,7-trifluoro-1-(sulfamoylamino)-1,3-dihydroindene
CID 117750101
(1S)-5-chloro-7-fluoro-1-(sulfamoylamino)-2,3-dihydro-1H-indene
CID 117750110
(2S,3R)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(dimethylsulfamoylamino)-4,4-difluoropyrrolidine;hydrochloride
CID 155025734
5-chloro-N-[3-(trifluoromethyl)cyclohexyl]-2,3-dihydro-1H-inden-2-amine
CID 81296872
5-chloro-N-[2-(trifluoromethyl)cyclohexyl]-2,3-dihydro-1H-inden-2-amine
CID 81297389
5-chloro-N-[4-(trifluoromethyl)cyclohexyl]-2,3-dihydro-1H-inden-2-amine
CID 81297827

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine?
The IUPAC name of N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine (CID 167946353) is N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine.
What is the SMILES notation for N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine?
The canonical SMILES for N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine is O=S(=O)(NCCNC1Cc2ccc(Cl)cc2C1)NCC(F)(F)F.
What is the InChIKey of N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine?
The InChIKey is FMIABGFKSRCOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O2S/c14-11-2-1-9-6-12(7-10(9)5-11)18-3-4-19-23(21,22)20-8-13(15,16)17/h1-2,5,12,18-20H,3-4,6-8H2.
What are the key properties of N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine?
N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine has a molecular weight of 371.81 g/mol, XLogP of 1.38, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,3-dihydro-1H-inden-2-yl)-N'-(2,2,2-trifluoroethylsulfamoyl)ethane-1,2-diamine is sourced from PubChem (CID 167946353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).