tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate

C21H31N3O5S — CID 55527282

IUPACtert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H31N3O5S/c1-21(2,3)29-20(26)23-15-13-22(14-16-23)19(25)17-9-5-6-10-18(17)30(27,28)24-11-7-4-8-12-24/h5-6,9-10H,4,7-8,11-16H2,1-3H3
InChIKeyKJOQMAKGGRBKMG-UHFFFAOYSA-N
MW437.56 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate

tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate (PubChem CID 55527282) has the molecular formula C21H31N3O5S and a molecular weight of 437.56 g/mol. Its IUPAC name is tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
PubChem CID55527282
Molecular FormulaC21H31N3O5S
Molecular Weight437.56 g/mol
Exact Mass437.20
IUPAC Nametert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2S(=O)(=O)N2CCCCC2)CC1
InChIInChI=1S/C21H31N3O5S/c1-21(2,3)29-20(26)23-15-13-22(14-16-23)19(25)17-9-5-6-10-18(17)30(27,28)24-11-7-4-8-12-24/h5-6,9-10H,4,7-8,11-16H2,1-3H3
InChIKeyKJOQMAKGGRBKMG-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(2-ethylsulfonylbenzoyl)piperazine-1-carboxylate
CID 38152114
tert-butyl 4-(2-bromophenyl)sulfonylpiperazine-1-carboxylate
CID 46743486
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 31517353
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 8-(2-methoxycarbonylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 53484598
tert-butyl 4-(2-isocyanatobenzoyl)piperazine-1-carboxylate
CID 169353901
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
aniline;tert-butyl piperidine-1-carboxylate
CID 142463276
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-piperidin-1-ylsulfonylphenyl)methanone;hydrochloride
CID 120805940
tert-butyl azacyclopentadecane-1-carboxylate
CID 11771344
(2-hydroxyphenyl)-[4-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)piperazin-1-yl]methanone
CID 55849974
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate (CID 55527282) is tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2ccccc2S(=O)(=O)N2CCCCC2)CC1.
What is the InChIKey of tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate?
The InChIKey is KJOQMAKGGRBKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5S/c1-21(2,3)29-20(26)23-15-13-22(14-16-23)19(25)17-9-5-6-10-18(17)30(27,28)24-11-7-4-8-12-24/h5-6,9-10H,4,7-8,11-16H2,1-3H3.
What are the key properties of tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 55527282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).