tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate

C20H29N3O5S — CID 31517353

IUPACtert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)28-19(25)22-13-11-21(12-14-22)18(24)16-7-6-8-17(15-16)29(26,27)23-9-4-5-10-23/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyYVGAZXJXMXOOOH-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.16
Rot. Bonds3

About tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate

tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate (PubChem CID 31517353) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
PubChem CID31517353
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nametert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)28-19(25)22-13-11-21(12-14-22)18(24)16-7-6-8-17(15-16)29(26,27)23-9-4-5-10-23/h6-8,15H,4-5,9-14H2,1-3H3
InChIKeyYVGAZXJXMXOOOH-UHFFFAOYSA-N
XLogP2.16
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

azocan-1-yl-(3-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 8502510
[3-(azetidin-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 142545287
[3-(azepan-1-ylsulfonyl)phenyl]-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 24627712
[4-(2-methylphenyl)piperazin-1-yl]-(3-piperidin-1-ylsulfonylphenyl)methanone
CID 9153252
tert-butyl 4-(2-piperidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate
CID 55527282
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
1-[4-[4-(3-piperidin-1-ylsulfonylbenzoyl)piperazin-1-yl]phenyl]ethanone
CID 26886601
4-[3-(azepan-1-ylsulfonyl)benzoyl]-N,N-diethylpiperazine-1-sulfonamide
CID 24584449
1-[4-[3-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]phenyl]sulfonylpiperazin-1-yl]ethanone
CID 45355973
[4-(benzenesulfonyl)piperazin-1-yl]-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]methanone
CID 55339492
hydroxy-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]azanium
CID 158998587
1-[4-[3-(azepan-1-ylsulfonyl)benzoyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55922769

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate (CID 31517353) is tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate?
The InChIKey is YVGAZXJXMXOOOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-20(2,3)28-19(25)22-13-11-21(12-14-22)18(24)16-7-6-8-17(15-16)29(26,27)23-9-4-5-10-23/h6-8,15H,4-5,9-14H2,1-3H3.
What are the key properties of tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate has a molecular weight of 423.54 g/mol, XLogP of 2.16, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-pyrrolidin-1-ylsulfonylbenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 31517353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).