(E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine

C17H26IN5O3S — CID 89410588

IUPAC(E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine
SMILESCN/C=C(\NC)S(=O)(=O)N1CCOc2c(N3CCNCC3)cc(CI)cc21
InChIInChI=1S/C17H26IN5O3S/c1-19-12-16(20-2)27(24,25)23-7-8-26-17-14(22-5-3-21-4-6-22)9-13(11-18)10-15(17)23/h9-10,12,19-21H,3-8,11H2,1-2H3/b16-12+
InChIKeyIQWXPFLRCBWWTH-FOWTUZBSSA-N
MW507.40 g/mol
LogP0.80
Rot. Bonds6

About (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine

(E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine (PubChem CID 89410588) has the molecular formula C17H26IN5O3S and a molecular weight of 507.40 g/mol. Its IUPAC name is (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine
PubChem CID89410588
Molecular FormulaC17H26IN5O3S
Molecular Weight507.40 g/mol
Exact Mass507.08
IUPAC Name(E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine
SMILESCN/C=C(\NC)S(=O)(=O)N1CCOc2c(N3CCNCC3)cc(CI)cc21
InChIInChI=1S/C17H26IN5O3S/c1-19-12-16(20-2)27(24,25)23-7-8-26-17-14(22-5-3-21-4-6-22)9-13(11-18)10-15(17)23/h9-10,12,19-21H,3-8,11H2,1-2H3/b16-12+
InChIKeyIQWXPFLRCBWWTH-FOWTUZBSSA-N
XLogP0.80
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine?
The IUPAC name of (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine (CID 89410588) is (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine.
What is the SMILES notation for (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine?
The canonical SMILES for (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine is CN/C=C(\NC)S(=O)(=O)N1CCOc2c(N3CCNCC3)cc(CI)cc21.
What is the InChIKey of (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine?
The InChIKey is IQWXPFLRCBWWTH-FOWTUZBSSA-N. The full InChI is InChI=1S/C17H26IN5O3S/c1-19-12-16(20-2)27(24,25)23-7-8-26-17-14(22-5-3-21-4-6-22)9-13(11-18)10-15(17)23/h9-10,12,19-21H,3-8,11H2,1-2H3/b16-12+.
What are the key properties of (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine?
(E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine has a molecular weight of 507.40 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[[6-(iodomethyl)-8-piperazin-1-yl-2,3-dihydro-1,4-benzoxazin-4-yl]sulfonyl]-N,N'-dimethylethene-1,2-diamine is sourced from PubChem (CID 89410588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).