benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

C21H23N3O5S — CID 52939517

IUPACbenzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)22-18-9-6-10-19(15-18)30(27,28)24-13-11-23(12-14-24)21(26)29-16-17-7-4-3-5-8-17/h2-10,15H,1,11-14,16H2,(H,22,25)
InChIKeyIHBGOWJVCCERSM-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.45
Rot. Bonds6

About benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate

benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52939517) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52939517
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namebenzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)22-18-9-6-10-19(15-18)30(27,28)24-13-11-23(12-14-24)21(26)29-16-17-7-4-3-5-8-17/h2-10,15H,1,11-14,16H2,(H,22,25)
InChIKeyIHBGOWJVCCERSM-UHFFFAOYSA-N
XLogP2.45
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.45
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 N-[2-[3-[benzyl-(3-chlorophenyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 11444582
benzyl N-[2-[3-[(3-chlorophenyl)-(4-methylpentyl)sulfamoyl]anilino]-2-oxoethyl]-N-methylcarbamate
CID 44455579
(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-[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

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52939517) is benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is IHBGOWJVCCERSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-2-20(25)22-18-9-6-10-19(15-18)30(27,28)24-13-11-23(12-14-24)21(26)29-16-17-7-4-3-5-8-17/h2-10,15H,1,11-14,16H2,(H,22,25).
What are the key properties of benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 429.50 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52939517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).