benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

C22H22F3N3O5S — CID 52939771

IUPACbenzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-8-9-19(18(14-17)22(23,24)25)34(31,32)28-12-10-27(11-13-28)21(30)33-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,26,29)
InChIKeyKDSOLMQUXOVVMH-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.47
Rot. Bonds6

About benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate

benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52939771) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52939771
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Namebenzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-8-9-19(18(14-17)22(23,24)25)34(31,32)28-12-10-27(11-13-28)21(30)33-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,26,29)
InChIKeyKDSOLMQUXOVVMH-UHFFFAOYSA-N
XLogP3.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.50
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2,3-Difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52938041
4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid benzyl ester
CID 52939516
Benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52939517
Benzyl 4-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,4-diazepane-1-carboxylate
CID 52939518
4-(4-Acryloylamino-benzenesulfonylamino)-piperidine-1-carboxylic acid benzyl ester
CID 52939520
[1-(4-Acryloylamino-benzenesulfonyl)-piperidin-4-yl]-carbamic acid benzyl ester
CID 52939643
4-(4-Acryloylamino-benzenesulfonyl)-piperazine-1-carboxylic acid 2-chloro-benzyl ester
CID 52939644
benzyl (3R)-3-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]pyrrolidine-1-carboxylate
CID 52939647
benzyl N-methyl-N-[2-[methyl-[4-(prop-2-enoylamino)phenyl]sulfonylamino]ethyl]carbamate
CID 52939772
Benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
CID 52939773
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774
[2-(Trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
CID 52939776

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate (CID 52939771) is benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c(C(F)(F)F)c1.
What is the InChIKey of benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is KDSOLMQUXOVVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-8-9-19(18(14-17)22(23,24)25)34(31,32)28-12-10-27(11-13-28)21(30)33-15-16-6-4-3-5-7-16/h2-9,14H,1,10-13,15H2,(H,26,29).
What are the key properties of benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate?
benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 497.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-(prop-2-enoylamino)-2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52939771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).