tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate

C21H31N3O5S — CID 4795705

IUPACtert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O5S/c1-16-7-9-17(10-8-16)30(27,28)23-14-12-22(13-15-23)19(25)18-6-5-11-24(18)20(26)29-21(2,3)4/h7-10,18H,5-6,11-15H2,1-4H3
InChIKeyILFSFBHKGAUPHC-UHFFFAOYSA-N
MW437.56 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 4795705) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID4795705
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Nametert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C21H31N3O5S/c1-16-7-9-17(10-8-16)30(27,28)23-14-12-22(13-15-23)19(25)18-6-5-11-24(18)20(26)29-21(2,3)4/h7-10,18H,5-6,11-15H2,1-4H3
InChIKeyILFSFBHKGAUPHC-UHFFFAOYSA-N
XLogP2.23
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.56
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]butan-2-yl]carbamate
CID 168274001
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]pentan-2-yl]carbamate
CID 168289508
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357145
(1S,4S)-tert-butyl 5-(4-tert-butylphenylsulfonyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 25192964
ethyl 4-{N-cyclohexyl-N-[(4-methylphenyl)sulfonyl]glycyl}piperazine-1-carboxylate
CID 2925960
1-[(4-Methylphenyl)sulfonyl]-5-[(4-methyl-1-piperazinyl)carbonyl]-2-pyrrolidinone
CID 2956144
1-[(4-Methylphenyl)sulfonyl]-5-(piperidin-1-ylcarbonyl)pyrrolidin-2-one
CID 2956252
1-{1-[(4-Methylphenyl)sulfonyl]prolyl}azepane
CID 2964486
4-methyl-N-[4-methyl-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]benzenesulfonamide
CID 3447109
(S)-N-propyl-1-(1-tosylpiperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 7679666
Ethyl 4-[4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperazine-1-carboxylate
CID 16250954
2-[4-(4-Tert-butylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 16305491

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 4795705) is tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCN3C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is ILFSFBHKGAUPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-16-7-9-17(10-8-16)30(27,28)23-14-12-22(13-15-23)19(25)18-6-5-11-24(18)20(26)29-21(2,3)4/h7-10,18H,5-6,11-15H2,1-4H3.
What are the key properties of tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 4795705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).