[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

C24H36N2O6S — CID 31432669

IUPAC[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1
InChIInChI=1S/C24H36N2O6S/c1-4-31-20-9-11-21(12-10-20)33(29,30)26-15-13-19(14-16-26)24(28)32-18(3)23(27)25-22-8-6-5-7-17(22)2/h9-12,17-19,22H,4-8,13-16H2,1-3H3,(H,25,27)/t17-,18-,22+/m0/s1
InChIKeySWKFBJDXEQVRRC-NPPFBWRTSA-N
MW480.63 g/mol
LogP3.11
Rot. Bonds8

About [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate

[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (PubChem CID 31432669) has the molecular formula C24H36N2O6S and a molecular weight of 480.63 g/mol. Its IUPAC name is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
PubChem CID31432669
Molecular FormulaC24H36N2O6S
Molecular Weight480.63 g/mol
Exact Mass480.23
IUPAC Name[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate
SMILESCCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1
InChIInChI=1S/C24H36N2O6S/c1-4-31-20-9-11-21(12-10-20)33(29,30)26-15-13-19(14-16-26)24(28)32-18(3)23(27)25-22-8-6-5-7-17(22)2/h9-12,17-19,22H,4-8,13-16H2,1-3H3,(H,25,27)/t17-,18-,22+/m0/s1
InChIKeySWKFBJDXEQVRRC-NPPFBWRTSA-N
XLogP3.11
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670120
[(2R)-1-[[(1S,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 30670119
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 98605362
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate
CID 55641235
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 41049424
[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 8664594
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-(4-methylphenyl)sulfonylpiperidine-4-carboxylate
CID 46624519
[(2S)-1-[[(1S,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 98605199
[1-(cyclohexylamino)-1-oxopropan-2-yl] 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 42899444
(2R)-N-[(1S,2R)-2-methylcyclohexyl]-2-(4-morpholin-4-ylsulfonylphenoxy)propanamide
CID 9332032
[1-[(2-methylcyclohexyl)amino]-1-oxopropan-2-yl] 4-morpholin-4-ylsulfonylbenzoate
CID 46788535
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The IUPAC name of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate (CID 31432669) is [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The canonical SMILES for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is CCOc1ccc(S(=O)(=O)N2CCC(C(=O)O[C@@H](C)C(=O)N[C@@H]3CCCC[C@@H]3C)CC2)cc1.
What is the InChIKey of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
The InChIKey is SWKFBJDXEQVRRC-NPPFBWRTSA-N. The full InChI is InChI=1S/C24H36N2O6S/c1-4-31-20-9-11-21(12-10-20)33(29,30)26-15-13-19(14-16-26)24(28)32-18(3)23(27)25-22-8-6-5-7-17(22)2/h9-12,17-19,22H,4-8,13-16H2,1-3H3,(H,25,27)/t17-,18-,22+/m0/s1.
What are the key properties of [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate?
[(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 1-(4-ethoxyphenyl)sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 31432669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).