tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate

C27H32Cl2FN3O5S — CID 164877615

IUPACtert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(CCOc2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c(F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H32Cl2FN3O5S/c1-26(2,3)38-25(34)33-12-9-27(4,10-13-33)11-14-37-17-5-8-22(20(30)15-17)39(35,36)32-21-7-6-18(28)23-19(29)16-31-24(21)23/h5-8,15-16,31-32H,9-14H2,1-4H3
InChIKeyKQJXSBGSDNKCMN-UHFFFAOYSA-N
MW600.54 g/mol
LogP7.22
Rot. Bonds7

About tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate (PubChem CID 164877615) has the molecular formula C27H32Cl2FN3O5S and a molecular weight of 600.54 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate
PubChem CID164877615
Molecular FormulaC27H32Cl2FN3O5S
Molecular Weight600.54 g/mol
Exact Mass599.14
IUPAC Nametert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate
SMILESCC1(CCOc2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c(F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H32Cl2FN3O5S/c1-26(2,3)38-25(34)33-12-9-27(4,10-13-33)11-14-37-17-5-8-22(20(30)15-17)39(35,36)32-21-7-6-18(28)23-19(29)16-31-24(21)23/h5-8,15-16,31-32H,9-14H2,1-4H3
InChIKeyKQJXSBGSDNKCMN-UHFFFAOYSA-N
XLogP7.22
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.54
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3aR,6aS)-5-[[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 164877442
4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluoro-N-(4-oxo-4-pyrrolidin-1-ylbutyl)benzamide
CID 164877697
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorobenzoic acid;ethane
CID 164877611
tert-butyl 4-[3-(3-fluoro-4-methylsulfinylphenoxy)propyl]piperidine-1-carboxylate
CID 59234126
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
N-(3,4-dichloro-1H-indol-7-yl)-4-(difluoromethoxy)-3-fluorobenzenesulfonamide
CID 164877886
tert-butyl 4-(4-chloro-3-fluorophenoxy)piperidine-1-carboxylate
CID 24902450
N-(3,4-dichloro-1H-indol-7-yl)-4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]sulfonylbenzenesulfonamide
CID 164863841
tert-butyl 4-methyl-4-propylpiperidine-1-carboxylate
CID 145107910
tert-butyl 4-[2-(4-fluorophenoxy)ethyl]piperidine-1-carboxylate
CID 58808104
tert-butyl 4-(2-formyloxyethyl)-4-methylpiperidine-1-carboxylate
CID 166935935
tert-butyl (3R)-3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidine-1-carboxylate
CID 175746278

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate (CID 164877615) is tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate is CC1(CCOc2ccc(S(=O)(=O)Nc3ccc(Cl)c4c(Cl)c[nH]c34)c(F)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is KQJXSBGSDNKCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl2FN3O5S/c1-26(2,3)38-25(34)33-12-9-27(4,10-13-33)11-14-37-17-5-8-22(20(30)15-17)39(35,36)32-21-7-6-18(28)23-19(29)16-31-24(21)23/h5-8,15-16,31-32H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 600.54 g/mol, XLogP of 7.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-3-fluorophenoxy]ethyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 164877615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).