3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide

C21H22Cl2FN3O3S — CID 164877895

IUPAC3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
SMILESCC1(N)CCC(Oc2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)CC1
InChIInChI=1S/C21H22Cl2FN3O3S/c1-21(25)9-7-12(8-10-21)30-16-3-2-4-17(19(16)24)31(28,29)27-15-6-5-13(22)18-14(23)11-26-20(15)18/h2-6,11-12,26-27H,7-10,25H2,1H3
InChIKeyWGZKYSXPNIACLF-UHFFFAOYSA-N
MW486.40 g/mol
LogP5.45
Rot. Bonds5

About 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide

3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide (PubChem CID 164877895) has the molecular formula C21H22Cl2FN3O3S and a molecular weight of 486.40 g/mol. Its IUPAC name is 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
PubChem CID164877895
Molecular FormulaC21H22Cl2FN3O3S
Molecular Weight486.40 g/mol
Exact Mass485.07
IUPAC Name3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
SMILESCC1(N)CCC(Oc2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)CC1
InChIInChI=1S/C21H22Cl2FN3O3S/c1-21(25)9-7-12(8-10-21)30-16-3-2-4-17(19(16)24)31(28,29)27-15-6-5-13(22)18-14(23)11-26-20(15)18/h2-6,11-12,26-27H,7-10,25H2,1H3
InChIKeyWGZKYSXPNIACLF-UHFFFAOYSA-N
XLogP5.45
TPSA97.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.40
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane
CID 164877611
N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide
CID 164877807
3-[4-(1-benzylpiperidin-4-yl)butoxy]-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
CID 164877449
4-(4-aminocyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 164877468
2-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]benzenesulfonyl fluoride
CID 175760561
benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877722
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide
CID 164877791
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
CID 164877708
4-N-(3,4-dichloro-1H-indol-7-yl)benzene-1,4-disulfonamide
CID 22228546
N-(3,4-dichloro-1H-indol-7-yl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide
CID 164877886
N-(3,4-dichloro-1H-indol-7-yl)-1H-pyrazole-4-sulfonamide
CID 155193461
3-cyano-N-(3,4-dichloro-1H-indol-7-yl)benzenesulfonamide
CID 164863478

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide (CID 164877895) is 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide is CC1(N)CCC(Oc2cccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c2F)CC1.
What is the InChIKey of 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide?
The InChIKey is WGZKYSXPNIACLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2FN3O3S/c1-21(25)9-7-12(8-10-21)30-16-3-2-4-17(19(16)24)31(28,29)27-15-6-5-13(22)18-14(23)11-26-20(15)18/h2-6,11-12,26-27H,7-10,25H2,1H3.
What are the key properties of 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide?
3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide has a molecular weight of 486.40 g/mol, XLogP of 5.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 164877895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).