tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

C23H36N2O6S2 — CID 71263471

IUPACtert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C23H36N2O6S2/c1-23(2,3)31-22(26)19-12-10-18(11-13-19)17-24-32(27,28)20-8-7-9-21(16-20)33(29,30)25-14-5-4-6-15-25/h7-9,16,18-19,24H,4-6,10-15,17H2,1-3H3
InChIKeyRXHHEAATUSZATL-UHFFFAOYSA-N
MW500.68 g/mol
LogP3.29
Rot. Bonds7

About tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate

tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (PubChem CID 71263471) has the molecular formula C23H36N2O6S2 and a molecular weight of 500.68 g/mol. Its IUPAC name is tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
PubChem CID71263471
Molecular FormulaC23H36N2O6S2
Molecular Weight500.68 g/mol
Exact Mass500.20
IUPAC Nametert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
SMILESCC(C)(C)OC(=O)C1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1
InChIInChI=1S/C23H36N2O6S2/c1-23(2,3)31-22(26)19-12-10-18(11-13-19)17-24-32(27,28)20-8-7-9-21(16-20)33(29,30)25-14-5-4-6-15-25/h7-9,16,18-19,24H,4-6,10-15,17H2,1-3H3
InChIKeyRXHHEAATUSZATL-UHFFFAOYSA-N
XLogP3.29
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.68
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate with MolForge

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Related Compounds

benzyl acetate;benzyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]piperidine-1-carboxylate;tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate;3-piperidin-1-ylsulfonyl-N-[[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]methyl]benzenesulfonamide;(yttrium)
CID 157421767
2-(cyclopropylmethylamino)-N-(3-piperidin-1-ylsulfonylphenyl)acetamide;hydrochloride
CID 119672230
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 119647439
N-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]benzenesulfonamide
CID 3444645
3-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzenesulfonamide
CID 16887449
[4-(ethylaminomethyl)piperidin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 119647438
N-methyl-1-[1-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpyrrolidin-3-yl]methanamine;hydrochloride
CID 119977852
N-(2-methylcyclohexyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 25044263
[3-(azepan-1-ylsulfonyl)phenyl]-cyclopropylmethanone
CID 39442346
N-(3-aminopropyl)-3-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 119962244
methyl 1-(3-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 43404909
tert-butyl 4-[[(4-fluorophenyl)sulfonylamino]methyl]piperidine-1-carboxylate
CID 18374698

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate (CID 71263471) is tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is CC(C)(C)OC(=O)C1CCC(CNS(=O)(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
The InChIKey is RXHHEAATUSZATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O6S2/c1-23(2,3)31-22(26)19-12-10-18(11-13-19)17-24-32(27,28)20-8-7-9-21(16-20)33(29,30)25-14-5-4-6-15-25/h7-9,16,18-19,24H,4-6,10-15,17H2,1-3H3.
What are the key properties of tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate?
tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate has a molecular weight of 500.68 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(3-piperidin-1-ylsulfonylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 71263471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).