ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate

C22H32N4O6S — CID 124651126

IUPACethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C22H32N4O6S/c1-3-32-22(29)25-15-13-24(14-16-25)21(28)17(2)23-20(27)18-9-11-26(12-10-18)33(30,31)19-7-5-4-6-8-19/h4-8,17-18H,3,9-16H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyYSQHGSCHDYDEPM-QGZVFWFLSA-N
MW480.59 g/mol
LogP0.89
Rot. Bonds6

About ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate

ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate (PubChem CID 124651126) has the molecular formula C22H32N4O6S and a molecular weight of 480.59 g/mol. Its IUPAC name is ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
PubChem CID124651126
Molecular FormulaC22H32N4O6S
Molecular Weight480.59 g/mol
Exact Mass480.20
IUPAC Nameethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C22H32N4O6S/c1-3-32-22(29)25-15-13-24(14-16-25)21(28)17(2)23-20(27)18-9-11-26(12-10-18)33(30,31)19-7-5-4-6-8-19/h4-8,17-18H,3,9-16H2,1-2H3,(H,23,27)/t17-/m1/s1
InChIKeyYSQHGSCHDYDEPM-QGZVFWFLSA-N
XLogP0.89
TPSA116.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2S)-2-benzamidopropanoyl]piperazine-1-carboxylate
CID 2667430
ethyl 4-(1-phenylethylcarbamoyl)piperidine-1-carboxylate
CID 46798149
ethyl 4-[4-(4-phenylbutan-2-ylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 46612216
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
CID 1151828
1-(benzenesulfonyl)-N-[1-(3,4-dimethylphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167070
N-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 5389629
ethyl 4-[1-(4-fluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 2921895
1-(benzenesulfonyl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18110259
ethyl 2-[4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]phenyl]acetate
CID 100798707
1-(benzenesulfonyl)-N-[1-(4-methoxyphenoxy)propan-2-yl]piperidine-4-carboxamide
CID 133167037
ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 45353877
1-(benzenesulfonyl)-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]piperidine-4-carboxamide
CID 26957904

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate (CID 124651126) is ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@@H](C)NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
The InChIKey is YSQHGSCHDYDEPM-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H32N4O6S/c1-3-32-22(29)25-15-13-24(14-16-25)21(28)17(2)23-20(27)18-9-11-26(12-10-18)33(30,31)19-7-5-4-6-8-19/h4-8,17-18H,3,9-16H2,1-2H3,(H,23,27)/t17-/m1/s1.
What are the key properties of ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate?
ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate has a molecular weight of 480.59 g/mol, XLogP of 0.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 124651126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).