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

C22H25N3O5S — CID 71449433

IUPACbenzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H25N3O5S/c1-2-21(26)23-19-12-14-25(15-13-19)31(28,29)20-10-8-18(9-11-20)24-22(27)30-16-17-6-4-3-5-7-17/h2-11,19H,1,12-16H2,(H,23,26)(H,24,27)
InChIKeyWZTJFZPMDNYCQU-UHFFFAOYSA-N
MW443.53 g/mol
LogP2.89
Rot. Bonds7

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

benzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate (PubChem CID 71449433) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is benzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
PubChem CID71449433
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Namebenzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate
SMILESC=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1
InChIInChI=1S/C22H25N3O5S/c1-2-21(26)23-19-12-14-25(15-13-19)31(28,29)20-10-8-18(9-11-20)24-22(27)30-16-17-6-4-3-5-7-17/h2-11,19H,1,12-16H2,(H,23,26)(H,24,27)
InChIKeyWZTJFZPMDNYCQU-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-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate?
The IUPAC name of benzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate (CID 71449433) is benzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate is C=CC(=O)NC1CCN(S(=O)(=O)c2ccc(NC(=O)OCc3ccccc3)cc2)CC1.
What is the InChIKey of benzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate?
The InChIKey is WZTJFZPMDNYCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-2-21(26)23-19-12-14-25(15-13-19)31(28,29)20-10-8-18(9-11-20)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-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate?
benzyl N-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]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-[4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonylphenyl]carbamate is sourced from PubChem (CID 71449433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).