(E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one

C19H24N4O3S — CID 117054955

IUPAC(E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C19H24N4O3S/c1-16(13-17-7-4-3-5-8-17)19(24)22-9-6-10-23(12-11-22)27(25,26)18-14-21(2)15-20-18/h3-5,7-8,13-15H,6,9-12H2,1-2H3/b16-13+
InChIKeySOGBFKGTPLJZPX-DTQAZKPQSA-N
MW388.49 g/mol
LogP1.75
Rot. Bonds4

About (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one

(E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 117054955) has the molecular formula C19H24N4O3S and a molecular weight of 388.49 g/mol. Its IUPAC name is (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
PubChem CID117054955
Molecular FormulaC19H24N4O3S
Molecular Weight388.49 g/mol
Exact Mass388.16
IUPAC Name(E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one
SMILESC/C(=C\c1ccccc1)C(=O)N1CCCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C19H24N4O3S/c1-16(13-17-7-4-3-5-8-17)19(24)22-9-6-10-23(12-11-22)27(25,26)18-14-21(2)15-20-18/h3-5,7-8,13-15H,6,9-12H2,1-2H3/b16-13+
InChIKeySOGBFKGTPLJZPX-DTQAZKPQSA-N
XLogP1.75
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 51.75
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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Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one (CID 117054955) is (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one is C/C(=C\c1ccccc1)C(=O)N1CCCN(S(=O)(=O)c2cn(C)cn2)CC1.
What is the InChIKey of (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is SOGBFKGTPLJZPX-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H24N4O3S/c1-16(13-17-7-4-3-5-8-17)19(24)22-9-6-10-23(12-11-22)27(25,26)18-14-21(2)15-20-18/h3-5,7-8,13-15H,6,9-12H2,1-2H3/b16-13+.
What are the key properties of (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one?
(E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 388.49 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-[4-(1-methylimidazol-4-yl)sulfonyl-1,4-diazepan-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 117054955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).