(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide

C22H27N3O3S — CID 9479737

IUPAC(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
SMILESCN(NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-24(20-9-5-4-6-10-20)23-22(26)16-13-19-11-14-21(15-12-19)29(27,28)25-17-7-2-3-8-18-25/h4-6,9-16H,2-3,7-8,17-18H2,1H3,(H,23,26)/b16-13+
InChIKeyOBVLUMCXKVFBAM-DTQAZKPQSA-N
MW413.54 g/mol
LogP3.43
Rot. Bonds6

About (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide

(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide (PubChem CID 9479737) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
PubChem CID9479737
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide
SMILESCN(NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1
InChIInChI=1S/C22H27N3O3S/c1-24(20-9-5-4-6-10-20)23-22(26)16-13-19-11-14-21(15-12-19)29(27,28)25-17-7-2-3-8-18-25/h4-6,9-16H,2-3,7-8,17-18H2,1H3,(H,23,26)/b16-13+
InChIKeyOBVLUMCXKVFBAM-DTQAZKPQSA-N
XLogP3.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide?
The IUPAC name of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide (CID 9479737) is (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide.
What is the SMILES notation for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide?
The canonical SMILES for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide is CN(NC(=O)/C=C/c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1ccccc1.
What is the InChIKey of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide?
The InChIKey is OBVLUMCXKVFBAM-DTQAZKPQSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-24(20-9-5-4-6-10-20)23-22(26)16-13-19-11-14-21(15-12-19)29(27,28)25-17-7-2-3-8-18-25/h4-6,9-16H,2-3,7-8,17-18H2,1H3,(H,23,26)/b16-13+.
What are the key properties of (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide?
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide has a molecular weight of 413.54 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N'-methyl-N'-phenylprop-2-enehydrazide is sourced from PubChem (CID 9479737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).