benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate

C23H27N3O5S — CID 71449434

IUPACbenzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate
SMILESC=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-22(27)24-16-18-12-14-26(15-13-18)32(29,30)21-10-8-20(9-11-21)25-23(28)31-17-19-6-4-3-5-7-19/h2-11,18H,1,12-17H2,(H,24,27)(H,25,28)
InChIKeyBDUFUQGOFCYRGV-UHFFFAOYSA-N
MW457.55 g/mol
LogP3.14
Rot. Bonds8

About benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate

benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate (PubChem CID 71449434) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate
PubChem CID71449434
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Namebenzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate
SMILESC=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C23H27N3O5S/c1-2-22(27)24-16-18-12-14-26(15-13-18)32(29,30)21-10-8-20(9-11-21)25-23(28)31-17-19-6-4-3-5-7-19/h2-11,18H,1,12-17H2,(H,24,27)(H,25,28)
InChIKeyBDUFUQGOFCYRGV-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 N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate?
The IUPAC name of benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate (CID 71449434) is benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate is C=CC(=O)NCC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1.
What is the InChIKey of benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate?
The InChIKey is BDUFUQGOFCYRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-2-22(27)24-16-18-12-14-26(15-13-18)32(29,30)21-10-8-20(9-11-21)25-23(28)31-17-19-6-4-3-5-7-19/h2-11,18H,1,12-17H2,(H,24,27)(H,25,28).
What are the key properties of benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate?
benzyl N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate 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 N-[4-[4-[(prop-2-enoylamino)methyl]piperidin-1-yl]sulfonylphenyl]carbamate is sourced from PubChem (CID 71449434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).