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

C22H25N3O5S — CID 52939520

IUPACbenzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-21(26)23-18-8-10-20(11-9-18)31(28,29)24-19-12-14-25(15-13-19)22(27)30-16-17-6-4-3-5-7-17/h2-11,19,24H,1,12-16H2,(H,23,26)
InChIKeyUTOANJDVDDTCAE-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.89
Rot. Bonds7

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

benzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 52939520) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is benzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID52939520
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namebenzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-21(26)23-18-8-10-20(11-9-18)31(28,29)24-19-12-14-25(15-13-19)22(27)30-16-17-6-4-3-5-7-17/h2-11,19,24H,1,12-16H2,(H,23,26)
InChIKeyUTOANJDVDDTCAE-UHFFFAOYSA-N
XLogP2.89
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.89
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]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate (CID 52939520) is benzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)NC2CCN(C(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is UTOANJDVDDTCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-2-21(26)23-18-8-10-20(11-9-18)31(28,29)24-19-12-14-25(15-13-19)22(27)30-16-17-6-4-3-5-7-17/h2-11,19,24H,1,12-16H2,(H,23,26).
What are the key properties of benzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate?
benzyl 4-[[4-(prop-2-enoylamino)phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 2.89, 7 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]piperidine-1-carboxylate is sourced from PubChem (CID 52939520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).