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

C19H25N3O5S — CID 52938045

IUPACcyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC3CCCC3)CC2)cc1
InChIInChI=1S/C19H25N3O5S/c1-2-18(23)20-15-7-9-17(10-8-15)28(25,26)22-13-11-21(12-14-22)19(24)27-16-5-3-4-6-16/h2,7-10,16H,1,3-6,11-14H2,(H,20,23)
InChIKeyPXHUPSZLKUMVDF-UHFFFAOYSA-N
MW407.49 g/mol
LogP2.20
Rot. Bonds5

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

cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 52938045) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID52938045
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Namecyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC3CCCC3)CC2)cc1
InChIInChI=1S/C19H25N3O5S/c1-2-18(23)20-15-7-9-17(10-8-15)28(25,26)22-13-11-21(12-14-22)19(24)27-16-5-3-4-6-16/h2,7-10,16H,1,3-6,11-14H2,(H,20,23)
InChIKeyPXHUPSZLKUMVDF-UHFFFAOYSA-N
XLogP2.20
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 52.20
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 cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate (CID 52938045) is cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)OC3CCCC3)CC2)cc1.
What is the InChIKey of cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is PXHUPSZLKUMVDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5S/c1-2-18(23)20-15-7-9-17(10-8-15)28(25,26)22-13-11-21(12-14-22)19(24)27-16-5-3-4-6-16/h2,7-10,16H,1,3-6,11-14H2,(H,20,23).
What are the key properties of cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate?
cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 407.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[4-(prop-2-enoylamino)phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 52938045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).