(2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C21H21F2N3O5S — CID 52938041

IUPAC(2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(F)c3F)CC2)cc1
InChIInChI=1S/C21H21F2N3O5S/c1-2-19(27)24-16-6-8-17(9-7-16)32(29,30)26-12-10-25(11-13-26)21(28)31-14-15-4-3-5-18(22)20(15)23/h2-9H,1,10-14H2,(H,24,27)
InChIKeyCDKQBMPFADMQPE-UHFFFAOYSA-N
MW465.48 g/mol
LogP2.73
Rot. Bonds6

About (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

(2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52938041) has the molecular formula C21H21F2N3O5S and a molecular weight of 465.48 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52938041
Molecular FormulaC21H21F2N3O5S
Molecular Weight465.48 g/mol
Exact Mass465.12
IUPAC Name(2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(F)c3F)CC2)cc1
InChIInChI=1S/C21H21F2N3O5S/c1-2-19(27)24-16-6-8-17(9-7-16)32(29,30)26-12-10-25(11-13-26)21(28)31-14-15-4-3-5-18(22)20(15)23/h2-9H,1,10-14H2,(H,24,27)
InChIKeyCDKQBMPFADMQPE-UHFFFAOYSA-N
XLogP2.73
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.48
LogP ≤ 52.73
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

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
benzyl N-[[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 52939774

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52938041) is (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OCc3cccc(F)c3F)CC2)cc1.
What is the InChIKey of (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is CDKQBMPFADMQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O5S/c1-2-19(27)24-16-6-8-17(9-7-16)32(29,30)26-12-10-25(11-13-26)21(28)31-14-15-4-3-5-18(22)20(15)23/h2-9H,1,10-14H2,(H,24,27).
What are the key properties of (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
(2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 465.48 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52938041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).