[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C28H36N2O5S — CID 5078177

IUPAC[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C28H36N2O5S/c1-28(2,3)30(21-24-11-7-6-8-12-24)26(31)22-35-27(32)18-15-23-13-16-25(17-14-23)36(33,34)29-19-9-4-5-10-20-29/h6-8,11-18H,4-5,9-10,19-22H2,1-3H3
InChIKeyXUNBSVFCMXEIHD-UHFFFAOYSA-N
MW512.67 g/mol
LogP4.64
Rot. Bonds8

About [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 5078177) has the molecular formula C28H36N2O5S and a molecular weight of 512.67 g/mol. Its IUPAC name is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID5078177
Molecular FormulaC28H36N2O5S
Molecular Weight512.67 g/mol
Exact Mass512.23
IUPAC Name[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESCC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C28H36N2O5S/c1-28(2,3)30(21-24-11-7-6-8-12-24)26(31)22-35-27(32)18-15-23-13-16-25(17-14-23)36(33,34)29-19-9-4-5-10-20-29/h6-8,11-18H,4-5,9-10,19-22H2,1-3H3
InChIKeyXUNBSVFCMXEIHD-UHFFFAOYSA-N
XLogP4.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.67
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511002
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 39882351
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3951592
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 6165830
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954487
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
[2-(dibenzylamino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 23880152
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
[2-(4-ethoxyanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3933869
phenacyl (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 2357522
ethyl 3-(3-piperidin-1-ylsulfonylphenyl)prop-2-enoate
CID 77199749

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 5078177) is [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is CC(C)(C)N(Cc1ccccc1)C(=O)COC(=O)C=Cc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is XUNBSVFCMXEIHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O5S/c1-28(2,3)30(21-24-11-7-6-8-12-24)26(31)22-35-27(32)18-15-23-13-16-25(17-14-23)36(33,34)29-19-9-4-5-10-20-29/h6-8,11-18H,4-5,9-10,19-22H2,1-3H3.
What are the key properties of [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 512.67 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 5078177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).