ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate

C22H33N3O5S — CID 99948995

IUPACethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1
InChIInChI=1S/C22H33N3O5S/c1-2-30-22(27)24-15-13-23(14-16-24)21(26)20-11-6-12-25(18-20)31(28,29)17-7-10-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3/t20-/m0/s1
InChIKeyAOHRXIFSVCHWRU-FQEVSTJZSA-N
MW451.59 g/mol
LogP1.96
Rot. Bonds7

About ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate

ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate (PubChem CID 99948995) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
PubChem CID99948995
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nameethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1
InChIInChI=1S/C22H33N3O5S/c1-2-30-22(27)24-15-13-23(14-16-24)21(26)20-11-6-12-25(18-20)31(28,29)17-7-10-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3/t20-/m0/s1
InChIKeyAOHRXIFSVCHWRU-FQEVSTJZSA-N
XLogP1.96
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate
CID 99948993
ethyl 1-[1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 43885626
ethyl 1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxylate
CID 28632742
[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 38015366
1-[(3R)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperidine-4-carboxamide
CID 92675959
(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 28633070
morpholin-4-yl-[1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 46770435
[4-(4-fluorophenyl)piperazin-1-yl]-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 99950294
[4-(2-fluorophenyl)piperazin-1-yl]-[1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 43910492
[4-(4-fluorophenyl)piperazin-1-yl]-[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 99950292
(3S)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384770
(3R)-N,N-dimethyl-1-(3-phenylpropylsulfonyl)piperidine-3-carboxamide
CID 30384764

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate (CID 99948995) is ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)CCCc3ccccc3)C2)CC1.
What is the InChIKey of ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
The InChIKey is AOHRXIFSVCHWRU-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-2-30-22(27)24-15-13-23(14-16-24)21(26)20-11-6-12-25(18-20)31(28,29)17-7-10-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10-18H2,1H3/t20-/m0/s1.
What are the key properties of ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate?
ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate has a molecular weight of 451.59 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3S)-1-(3-phenylpropylsulfonyl)piperidine-3-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 99948995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).