tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate

C25H32N2O5S — CID 118366748

IUPACtert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
SMILESC=CC1CN(S(=O)(=O)c2ccccc2)C(COCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O5S/c1-5-21-17-27(33(29,30)23-14-10-7-11-15-23)22(16-26(21)24(28)32-25(2,3)4)19-31-18-20-12-8-6-9-13-20/h5-15,21-22H,1,16-19H2,2-4H3
InChIKeyQENHULRCDUSUQN-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.07
Rot. Bonds7

About tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate

tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate (PubChem CID 118366748) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
PubChem CID118366748
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Nametert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate
SMILESC=CC1CN(S(=O)(=O)c2ccccc2)C(COCc2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H32N2O5S/c1-5-21-17-27(33(29,30)23-14-10-7-11-15-23)22(16-26(21)24(28)32-25(2,3)4)19-31-18-20-12-8-6-9-13-20/h5-15,21-22H,1,16-19H2,2-4H3
InChIKeyQENHULRCDUSUQN-UHFFFAOYSA-N
XLogP4.07
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl 4-ethenylsulfonyl-3-(phenylmethoxymethyl)-6-prop-2-enyl-1,4-diazepane-1-carboxylate
CID 118366715
tert-butyl (3S)-3-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 20648537
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
CID 90383971
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(Z)-2-[(3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 146950696
tert-butyl (2R,4R)-3,3-difluoro-4-(methanesulfonamido)-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 171548318
tert-butyl (2S,3R)-3-hydroxy-3-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 58149386
tert-butyl (3S)-4-(benzenesulfonyl)-3-[(E)-2-[(1S,2R)-2-(2-oxo-2-phenylmethoxyethyl)cyclopentyl]ethenyl]piperazine-1-carboxylate
CID 162052589
tert-butyl (2R,3R)-3-(phenylmethoxymethyl)-1-prop-2-enylazetidine-2-carboxylate
CID 140904847
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 101127168
tert-butyl (5S)-3-oxo-5-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 67373012

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate (CID 118366748) is tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate is C=CC1CN(S(=O)(=O)c2ccccc2)C(COCc2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate?
The InChIKey is QENHULRCDUSUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-5-21-17-27(33(29,30)23-14-10-7-11-15-23)22(16-26(21)24(28)32-25(2,3)4)19-31-18-20-12-8-6-9-13-20/h5-15,21-22H,1,16-19H2,2-4H3.
What are the key properties of tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate?
tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate has a molecular weight of 472.61 g/mol, XLogP of 4.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(benzenesulfonyl)-2-ethenyl-5-(phenylmethoxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 118366748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).