3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

C22H25FN2O3S — CID 60611163

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC2CCCCC21
InChIInChI=1S/C22H25FN2O3S/c1-15-6-11-19(29(27,28)24-18-9-7-17(23)8-10-18)14-20(15)22(26)25-13-12-16-4-2-3-5-21(16)25/h6-11,14,16,21,24H,2-5,12-13H2,1H3
InChIKeyLORUIPLONPTPKT-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.34
Rot. Bonds4

About 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide

3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (PubChem CID 60611163) has the molecular formula C22H25FN2O3S and a molecular weight of 416.52 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
PubChem CID60611163
Molecular FormulaC22H25FN2O3S
Molecular Weight416.52 g/mol
Exact Mass416.16
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC2CCCCC21
InChIInChI=1S/C22H25FN2O3S/c1-15-6-11-19(29(27,28)24-18-9-7-17(23)8-10-18)14-20(15)22(26)25-13-12-16-4-2-3-5-21(16)25/h6-11,14,16,21,24H,2-5,12-13H2,1H3
InChIKeyLORUIPLONPTPKT-UHFFFAOYSA-N
XLogP4.34
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-4-methyl-3-(2-methylpiperazine-1-carbonyl)benzenesulfonamide;hydrochloride
CID 119470414
N-(4-fluorophenyl)-4-methyl-3-[3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 43017866
3-(1,4-diazepane-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide;hydrochloride
CID 119414668
5-[(4-fluorophenyl)sulfamoyl]-2-methyl-N-piperidin-4-ylbenzamide
CID 119386331
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 8802995
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 8803000
3-(4-acetylpiperazine-1-carbonyl)-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42992454
3-(4-benzylpiperazine-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 26535449
ethyl 4-[[5-[(4-fluorophenyl)sulfamoyl]-2-methylbenzoyl]amino]piperidine-1-carboxylate
CID 46798952
3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 43009938
N-(4-fluorophenyl)-4-methyl-3-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzenesulfonamide
CID 26556430
N-cyclopropyl-5-[(4-fluorophenyl)sulfamoyl]-N-[1-(furan-2-yl)ethyl]-2-methylbenzamide
CID 60576544

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide (CID 60611163) is 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(F)cc2)cc1C(=O)N1CCC2CCCCC21.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
The InChIKey is LORUIPLONPTPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O3S/c1-15-6-11-19(29(27,28)24-18-9-7-17(23)8-10-18)14-20(15)22(26)25-13-12-16-4-2-3-5-21(16)25/h6-11,14,16,21,24H,2-5,12-13H2,1H3.
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide?
3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)-N-(4-fluorophenyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 60611163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).