benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate

C21H23N3O5S — CID 56953732

IUPACbenzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)23-12-14-24(15-13-23)30(27,28)19-10-8-18(9-11-19)22-21(26)29-16-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,22,26)
InChIKeyPMCIXWNNIZWGKA-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.45
Rot. Bonds6

About benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate

benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate (PubChem CID 56953732) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate
PubChem CID56953732
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Namebenzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate
SMILESC=CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C21H23N3O5S/c1-2-20(25)23-12-14-24(15-13-23)30(27,28)19-10-8-18(9-11-19)22-21(26)29-16-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,22,26)
InChIKeyPMCIXWNNIZWGKA-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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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate?
The IUPAC name of benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate (CID 56953732) is benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate.
What is the SMILES notation for benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate?
The canonical SMILES for benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate is C=CC(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1.
What is the InChIKey of benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate?
The InChIKey is PMCIXWNNIZWGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-2-20(25)23-12-14-24(15-13-23)30(27,28)19-10-8-18(9-11-19)22-21(26)29-16-17-6-4-3-5-7-17/h2-11H,1,12-16H2,(H,22,26).
What are the key properties of benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate?
benzyl N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate 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 N-[4-(4-prop-2-enoylpiperazin-1-yl)sulfonylphenyl]carbamate is sourced from PubChem (CID 56953732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).