benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

C23H27N3O5S — CID 52939773

IUPACbenzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-22(27)25-20-8-10-21(11-9-20)32(29,30)24-16-18-12-14-26(15-13-18)23(28)31-17-19-6-4-3-5-7-19/h2-11,18,24H,1,12-17H2,(H,25,27)
InChIKeyHBSBXYQAOQSDOH-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.14
Rot. Bonds8

About benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate

benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (PubChem CID 52939773) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
PubChem CID52939773
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namebenzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H27N3O5S/c1-2-22(27)25-20-8-10-21(11-9-20)32(29,30)24-16-18-12-14-26(15-13-18)23(28)31-17-19-6-4-3-5-7-19/h2-11,18,24H,1,12-17H2,(H,25,27)
InChIKeyHBSBXYQAOQSDOH-UHFFFAOYSA-N
XLogP3.14
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.14
H-Bond Donors ≤ 52
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 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate (CID 52939773) is benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)NCC2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
The InChIKey is HBSBXYQAOQSDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-22(27)25-20-8-10-21(11-9-20)32(29,30)24-16-18-12-14-26(15-13-18)23(28)31-17-19-6-4-3-5-7-19/h2-11,18,24H,1,12-17H2,(H,25,27).
What are the key properties of benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate?
benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate has a molecular weight of 457.55 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[[4-(prop-2-enoylamino)phenyl]sulfonylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 52939773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).