benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate

C22H25N3O5S — CID 52939643

IUPACbenzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-21(26)23-18-8-10-20(11-9-18)31(28,29)25-14-12-19(13-15-25)24-22(27)30-16-17-6-4-3-5-7-17/h2-11,19H,1,12-16H2,(H,23,26)(H,24,27)
InChIKeyCOYVFVIKFYVYSP-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.89
Rot. Bonds7

About benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate

benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate (PubChem CID 52939643) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
PubChem CID52939643
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namebenzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate
SMILESC=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C22H25N3O5S/c1-2-21(26)23-18-8-10-20(11-9-18)31(28,29)25-14-12-19(13-15-25)24-22(27)30-16-17-6-4-3-5-7-17/h2-11,19H,1,12-16H2,(H,23,26)(H,24,27)
InChIKeyCOYVFVIKFYVYSP-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 N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate (CID 52939643) is benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate is C=CC(=O)Nc1ccc(S(=O)(=O)N2CCC(NC(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate?
The InChIKey is COYVFVIKFYVYSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-2-21(26)23-18-8-10-20(11-9-18)31(28,29)25-14-12-19(13-15-25)24-22(27)30-16-17-6-4-3-5-7-17/h2-11,19H,1,12-16H2,(H,23,26)(H,24,27).
What are the key properties of benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate?
benzyl N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate 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 N-[1-[4-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]carbamate is sourced from PubChem (CID 52939643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).