[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

C21H28N2O5S — CID 7649305

IUPAC[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NC1CC1
InChIInChI=1S/C21H28N2O5S/c1-16(21(25)22-18-9-10-18)28-20(24)13-8-17-6-11-19(12-7-17)29(26,27)23-14-4-2-3-5-15-23/h6-8,11-13,16,18H,2-5,9-10,14-15H2,1H3,(H,22,25)/b13-8+/t16-/m0/s1
InChIKeyRWJXRDYQOOWRKB-OIQJVACTSA-N
MW420.53 g/mol
LogP2.47
Rot. Bonds7

About [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate

[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (PubChem CID 7649305) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
PubChem CID7649305
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
SMILESC[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NC1CC1
InChIInChI=1S/C21H28N2O5S/c1-16(21(25)22-18-9-10-18)28-20(24)13-8-17-6-11-19(12-7-17)29(26,27)23-14-4-2-3-5-15-23/h6-8,11-13,16,18H,2-5,9-10,14-15H2,1H3,(H,22,25)/b13-8+/t16-/m0/s1
InChIKeyRWJXRDYQOOWRKB-OIQJVACTSA-N
XLogP2.47
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate with MolForge

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Related Compounds

methyl 2-[(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoyl]oxypropanoate
CID 16568764
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377094
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 4-(azepan-1-ylsulfonyl)benzoate
CID 7377150
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate
CID 55419173
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 7448765
[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl] (E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoate
CID 8790147
methyl 2-[(E)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enoyl]oxypropanoate
CID 16568787
[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] (E)-but-2-enoate
CID 7698869
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 1-(4-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 7739772
[1-(cyclohexylamino)-1-oxopropan-2-yl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 42901625
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] (E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoate
CID 7355520

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The IUPAC name of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate (CID 7649305) is [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate.
What is the SMILES notation for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The canonical SMILES for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is C[C@H](OC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)C(=O)NC1CC1.
What is the InChIKey of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
The InChIKey is RWJXRDYQOOWRKB-OIQJVACTSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-16(21(25)22-18-9-10-18)28-20(24)13-8-17-6-11-19(12-7-17)29(26,27)23-14-4-2-3-5-15-23/h6-8,11-13,16,18H,2-5,9-10,14-15H2,1H3,(H,22,25)/b13-8+/t16-/m0/s1.
What are the key properties of [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate?
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate has a molecular weight of 420.53 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]prop-2-enoate is sourced from PubChem (CID 7649305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).