tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate

C24H34BrN3O5S — CID 174415686

IUPACtert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)CC=Cc3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C24H34BrN3O5S/c1-24(2,3)33-23(30)27-16-14-26(15-17-27)22(29)20-10-12-28(13-11-20)34(31,32)18-4-5-19-6-8-21(25)9-7-19/h4-9,20H,10-18H2,1-3H3
InChIKeyWDSYOVNAUGYYSO-UHFFFAOYSA-N
MW556.52 g/mol
LogP3.58
Rot. Bonds5

About tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate

tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 174415686) has the molecular formula C24H34BrN3O5S and a molecular weight of 556.52 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID174415686
Molecular FormulaC24H34BrN3O5S
Molecular Weight556.52 g/mol
Exact Mass555.14
IUPAC Nametert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)CC=Cc3ccc(Br)cc3)CC2)CC1
InChIInChI=1S/C24H34BrN3O5S/c1-24(2,3)33-23(30)27-16-14-26(15-17-27)22(29)20-10-12-28(13-11-20)34(31,32)18-4-5-19-6-8-21(25)9-7-19/h4-9,20H,10-18H2,1-3H3
InChIKeyWDSYOVNAUGYYSO-UHFFFAOYSA-N
XLogP3.58
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.52
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[1-(2,5-difluorophenyl)sulfonylpiperidine-4-carbonyl]piperazine-1-carboxylate
CID 46511637
tert-butyl 4-[(4-bromophenyl)methylsulfonylmethyl]piperidine-1-carboxylate
CID 148568248
tert-butyl 4-[4-[[5-[2-(4-bromophenyl)ethenyl]pyrimidin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
CID 69443800
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 3342289
1-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carbonyl]piperidine-4-carboxylic acid
CID 178154076
tert-butyl 4-[4-(2,2-dimethylpropyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 110629364
tert-butyl 4-[(4-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355338
tert-butyl (3R)-3-(4-bromobenzoyl)pyrrolidine-1-carboxylate
CID 124566348
tert-butyl 4-[4-(2-chlorobenzoyl)piperazine-1-carbonyl]piperidine-1-carboxylate
CID 31367642
tert-butyl 4-[3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
CID 76625784
4-O-[2-(4-bromophenoxy)ethyl] 1-O-tert-butyl piperidine-1,4-dicarboxylate
CID 55393223

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate (CID 174415686) is tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C2CCN(S(=O)(=O)CC=Cc3ccc(Br)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is WDSYOVNAUGYYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34BrN3O5S/c1-24(2,3)33-23(30)27-16-14-26(15-17-27)22(29)20-10-12-28(13-11-20)34(31,32)18-4-5-19-6-8-21(25)9-7-19/h4-9,20H,10-18H2,1-3H3.
What are the key properties of tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 556.52 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-(4-bromophenyl)prop-2-enylsulfonyl]piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 174415686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).