[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C18H23N3O6S — CID 6165830

IUPAC[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESNC(=O)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O6S/c19-18(24)20-16(22)13-27-17(23)10-7-14-5-8-15(9-6-14)28(25,26)21-11-3-1-2-4-12-21/h5-10H,1-4,11-13H2,(H3,19,20,22,24)/b10-7+
InChIKeyIZAIRZVLEBDJPF-JXMROGBWSA-N
MW409.46 g/mol
LogP1.00
Rot. Bonds6

About [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 6165830) has the molecular formula C18H23N3O6S and a molecular weight of 409.46 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID6165830
Molecular FormulaC18H23N3O6S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESNC(=O)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C18H23N3O6S/c19-18(24)20-16(22)13-27-17(23)10-7-14-5-8-15(9-6-14)28(25,26)21-11-3-1-2-4-12-21/h5-10H,1-4,11-13H2,(H3,19,20,22,24)/b10-7+
InChIKeyIZAIRZVLEBDJPF-JXMROGBWSA-N
XLogP1.00
TPSA135.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] 3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 4998576
phenacyl (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2078749
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 39882351
[2-(3-methylanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 2364146
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3922626
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 16509091
[2-(4-ethoxyanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3933869
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 6027216
[2-(3-nitroanilino)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 3279266
(4-methylphenyl)methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954495
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 71954487
methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
CID 16568764

Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 6165830) is [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is NC(=O)NC(=O)COC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is IZAIRZVLEBDJPF-JXMROGBWSA-N. The full InChI is InChI=1S/C18H23N3O6S/c19-18(24)20-16(22)13-27-17(23)10-7-14-5-8-15(9-6-14)28(25,26)21-11-3-1-2-4-12-21/h5-10H,1-4,11-13H2,(H3,19,20,22,24)/b10-7+.
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
[2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 409.46 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 6165830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).