ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate

C18H27N3O4S — CID 1151828

IUPACethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C18H27N3O4S/c1-2-25-18(22)20-10-8-16(9-11-20)19-12-14-21(15-13-19)26(23,24)17-6-4-3-5-7-17/h3-7,16H,2,8-15H2,1H3
InChIKeyQOQNPUBQRWWMCW-UHFFFAOYSA-N
MW381.50 g/mol
LogP1.61
Rot. Bonds4

About ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate (PubChem CID 1151828) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
PubChem CID1151828
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC Nameethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIInChI=1S/C18H27N3O4S/c1-2-25-18(22)20-10-8-16(9-11-20)19-12-14-21(15-13-19)26(23,24)17-6-4-3-5-7-17/h3-7,16H,2,8-15H2,1H3
InChIKeyQOQNPUBQRWWMCW-UHFFFAOYSA-N
XLogP1.61
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-(2-methylphenyl)sulfonylpiperazin-1-yl]piperidine-1-carboxylate
CID 113074705
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
ethyl 4-[1,4-bis(benzenesulfonyl)piperazine-2-carbonyl]piperazine-1-carboxylate
CID 2898676
ethyl 4-(4-cyclohexylphenyl)sulfonylpiperazine-1-carboxylate
CID 1262754
ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 124651126
1-(benzenesulfonyl)-4-(2,3-dihydro-1H-inden-2-yl)piperazine;oxalic acid
CID 126477281
ethyl 4-[4-(3-anilino-3-oxopropyl)piperidin-1-yl]piperidine-1-carboxylate
CID 42148156
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
ethyl 4-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 168604390
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
1-(1-benzylpiperidin-4-yl)-4-(4-methylphenyl)sulfonylpiperazine
CID 655238

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate (CID 1151828) is ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate?
The InChIKey is QOQNPUBQRWWMCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-2-25-18(22)20-10-8-16(9-11-20)19-12-14-21(15-13-19)26(23,24)17-6-4-3-5-7-17/h3-7,16H,2,8-15H2,1H3.
What are the key properties of ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate has a molecular weight of 381.50 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(benzenesulfonyl)piperazin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 1151828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).