tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate

C26H33N3O6S2 — CID 91466177

IUPACtert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate
SMILESCN(c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1S(C)(=O)=O)S(=O)(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H33N3O6S2/c1-26(2,3)35-25(30)29-14-12-18(13-15-29)19-10-11-22(23(16-19)36(5,31)32)28(4)37(33,34)24-17-20-8-6-7-9-21(20)27-24/h6-11,16-18,27H,12-15H2,1-5H3
InChIKeyIWLLPUYBBRTJIE-UHFFFAOYSA-N
MW547.70 g/mol
LogP4.51
Rot. Bonds5

About tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate

tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate (PubChem CID 91466177) has the molecular formula C26H33N3O6S2 and a molecular weight of 547.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate
PubChem CID91466177
Molecular FormulaC26H33N3O6S2
Molecular Weight547.70 g/mol
Exact Mass547.18
IUPAC Nametert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate
SMILESCN(c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1S(C)(=O)=O)S(=O)(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C26H33N3O6S2/c1-26(2,3)35-25(30)29-14-12-18(13-15-29)19-10-11-22(23(16-19)36(5,31)32)28(4)37(33,34)24-17-20-8-6-7-9-21(20)27-24/h6-11,16-18,27H,12-15H2,1-5H3
InChIKeyIWLLPUYBBRTJIE-UHFFFAOYSA-N
XLogP4.51
TPSA116.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.70
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate (CID 91466177) is tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate is CN(c1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1S(C)(=O)=O)S(=O)(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate?
The InChIKey is IWLLPUYBBRTJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O6S2/c1-26(2,3)35-25(30)29-14-12-18(13-15-29)19-10-11-22(23(16-19)36(5,31)32)28(4)37(33,34)24-17-20-8-6-7-9-21(20)27-24/h6-11,16-18,27H,12-15H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate has a molecular weight of 547.70 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[1H-indol-2-ylsulfonyl(methyl)amino]-3-methylsulfonylphenyl]piperidine-1-carboxylate is sourced from PubChem (CID 91466177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).