tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate

C24H28ClN3O4S — CID 25221710

IUPACtert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2ccn3S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H28ClN3O4S/c1-24(2,3)32-23(29)27-13-10-18(11-14-27)26-21-8-5-9-22-20(21)12-15-28(22)33(30,31)19-7-4-6-17(25)16-19/h4-9,12,15-16,18,26H,10-11,13-14H2,1-3H3
InChIKeyNDMDSXHWOGWPGS-UHFFFAOYSA-N
MW490.03 g/mol
LogP5.34
Rot. Bonds4

About tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate

tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate (PubChem CID 25221710) has the molecular formula C24H28ClN3O4S and a molecular weight of 490.03 g/mol. Its IUPAC name is tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate
PubChem CID25221710
Molecular FormulaC24H28ClN3O4S
Molecular Weight490.03 g/mol
Exact Mass489.15
IUPAC Nametert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cccc3c2ccn3S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H28ClN3O4S/c1-24(2,3)32-23(29)27-13-10-18(11-14-27)26-21-8-5-9-22-20(21)12-15-28(22)33(30,31)19-7-4-6-17(25)16-19/h4-9,12,15-16,18,26H,10-11,13-14H2,1-3H3
InChIKeyNDMDSXHWOGWPGS-UHFFFAOYSA-N
XLogP5.34
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.03
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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tert-butyl 4-[1-(4-methylphenyl)sulfonylindol-4-yl]piperazine-1-carboxylate
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N-(1-ethylpiperidin-4-yl)-1-(4-propan-2-ylphenyl)sulfonylindol-4-amine
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2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
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tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
tert-butyl 4-[(4-aminonaphthalen-1-yl)amino]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate (CID 25221710) is tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cccc3c2ccn3S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is NDMDSXHWOGWPGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O4S/c1-24(2,3)32-23(29)27-13-10-18(11-14-27)26-21-8-5-9-22-20(21)12-15-28(22)33(30,31)19-7-4-6-17(25)16-19/h4-9,12,15-16,18,26H,10-11,13-14H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 490.03 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(3-chlorophenyl)sulfonylindol-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 25221710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).