3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane

C19H24ClFN2O2S — CID 168940312

IUPAC3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane
SMILESCCC.CN(C)S(=O)(=O)c1ccc(F)c(-c2[nH]c3c(c2Cl)C=CCC3)c1
InChIInChI=1S/C16H16ClFN2O2S.C3H8/c1-20(2)23(21,22)10-7-8-13(18)12(9-10)16-15(17)11-5-3-4-6-14(11)19-16;1-3-2/h3,5,7-9,19H,4,6H2,1-2H3;3H2,1-2H3
InChIKeyYIWVTHOWQCYGIT-UHFFFAOYSA-N
MW398.93 g/mol
LogP5.10
Rot. Bonds3

About 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane

3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane (PubChem CID 168940312) has the molecular formula C19H24ClFN2O2S and a molecular weight of 398.93 g/mol. Its IUPAC name is 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane.

Molecular Properties

Compound Name3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane
PubChem CID168940312
Molecular FormulaC19H24ClFN2O2S
Molecular Weight398.93 g/mol
Exact Mass398.12
IUPAC Name3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane
SMILESCCC.CN(C)S(=O)(=O)c1ccc(F)c(-c2[nH]c3c(c2Cl)C=CCC3)c1
InChIInChI=1S/C16H16ClFN2O2S.C3H8/c1-20(2)23(21,22)10-7-8-13(18)12(9-10)16-15(17)11-5-3-4-6-14(11)19-16;1-3-2/h3,5,7-9,19H,4,6H2,1-2H3;3H2,1-2H3
InChIKeyYIWVTHOWQCYGIT-UHFFFAOYSA-N
XLogP5.10
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.93
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-fluoro-N,N-dimethylbenzenesulfonamide
CID 697776
1-N-(4-chloro-2-fluorophenyl)-3-N,3-N-dimethylbenzene-1,3-disulfonamide
CID 31689735
N-(4-chlorophenyl)sulfonyl-5-(dimethylsulfamoyl)-2-fluorobenzamide
CID 110166676
4-chloro-3-[4-(5-chloro-2-fluorobenzoyl)piperazine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 46478927
4-(diethylamino)-3-(6-fluoro-1H-indol-2-yl)-N,N-dimethylbenzenesulfonamide
CID 168940784
3-chloro-N-[4-(dimethylsulfamoyl)phenyl]-4-fluorobenzenesulfonamide
CID 8603687
3-chloro-N,N-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812335
3-chloro-N,N-dimethylbenzenesulfonamide;hydrochloride
CID 142417239
2-[4-(2-fluorophenyl)cyclohexa-1,3-dien-1-yl]-N,N-dimethyl-3H-benzimidazole-5-sulfonamide
CID 70962446
N-[2-(butylamino)-5-(dimethylsulfamoyl)phenyl]-5-chloro-2-fluorobenzamide
CID 25335972
3-chloro-N-ethyl-4-fluoro-N-(4-fluorophenyl)benzenesulfonamide
CID 28534252
N-(2-aminoethyl)-3-chloro-4-fluoro-N-methylbenzenesulfonamide
CID 62685889

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane?
The IUPAC name of 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane (CID 168940312) is 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane.
What is the SMILES notation for 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane?
The canonical SMILES for 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane is CCC.CN(C)S(=O)(=O)c1ccc(F)c(-c2[nH]c3c(c2Cl)C=CCC3)c1.
What is the InChIKey of 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane?
The InChIKey is YIWVTHOWQCYGIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S.C3H8/c1-20(2)23(21,22)10-7-8-13(18)12(9-10)16-15(17)11-5-3-4-6-14(11)19-16;1-3-2/h3,5,7-9,19H,4,6H2,1-2H3;3H2,1-2H3.
What are the key properties of 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane?
3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane has a molecular weight of 398.93 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-6,7-dihydro-1H-indol-2-yl)-4-fluoro-N,N-dimethylbenzenesulfonamide;propane is sourced from PubChem (CID 168940312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).