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

C22H22F3N3O5S — CID 52939776

IUPAC[2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-7-9-18(10-8-17)34(31,32)28-13-11-27(12-14-28)21(30)33-15-16-5-3-4-6-19(16)22(23,24)25/h2-10H,1,11-15H2,(H,26,29)
InChIKeyNSUSTSLQHFZJBZ-UHFFFAOYSA-N
MW497.50 g/mol
LogP3.47
Rot. Bonds6

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

[2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52939776) has the molecular formula C22H22F3N3O5S and a molecular weight of 497.50 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52939776
Molecular FormulaC22H22F3N3O5S
Molecular Weight497.50 g/mol
Exact Mass497.12
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-7-9-18(10-8-17)34(31,32)28-13-11-27(12-14-28)21(30)33-15-16-5-3-4-6-19(16)22(23,24)25/h2-10H,1,11-15H2,(H,26,29)
InChIKeyNSUSTSLQHFZJBZ-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
Benzyl 5-[4-(prop-2-enoylamino)phenyl]sulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 52939048
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
4-(4-Acryloylamino-2-trifluoromethyl-benzenesulfonyl)-piperazine-1-carboxylic acid benzyl ester
CID 52939771
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

Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52939776) is [2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is NSUSTSLQHFZJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O5S/c1-2-20(29)26-17-7-9-18(10-8-17)34(31,32)28-13-11-27(12-14-28)21(30)33-15-16-5-3-4-6-19(16)22(23,24)25/h2-10H,1,11-15H2,(H,26,29).
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)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 [2-(trifluoromethyl)phenyl]methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52939776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).