(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine

C13H20N2O2S — CID 10400852

IUPAC(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine
SMILESNCCCC[C@H](N)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20N2O2S/c14-10-5-4-6-12(15)9-11-18(16,17)13-7-2-1-3-8-13/h1-3,7-9,11-12H,4-6,10,14-15H2/b11-9+/t12-/m0/s1
InChIKeyFPSJYYLBJKQLCB-ZKQHCESOSA-N
MW268.38 g/mol
LogP1.43
Rot. Bonds7

About (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine

(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine (PubChem CID 10400852) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine.

Molecular Properties

Compound Name(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine
PubChem CID10400852
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine
SMILESNCCCC[C@H](N)/C=C/S(=O)(=O)c1ccccc1
InChIInChI=1S/C13H20N2O2S/c14-10-5-4-6-12(15)9-11-18(16,17)13-7-2-1-3-8-13/h1-3,7-9,11-12H,4-6,10,14-15H2/b11-9+/t12-/m0/s1
InChIKeyFPSJYYLBJKQLCB-ZKQHCESOSA-N
XLogP1.43
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E,3R)-5-amino-1-(benzenesulfonyl)pent-1-en-3-ol
CID 10926321
1,6-diaminohexyl benzenesulfonate
CID 174863758
(E,3R)-1-(benzenesulfonyl)hept-1-en-3-ol
CID 102026404
ethyl 2-acetyl-3-[(E)-2-(benzenesulfonyl)ethenyl]nonanoate
CID 10644349
(2S)-2,6-diamino-N-(benzenesulfonyl)hexanamide
CID 67920805
5-(benzenesulfonyl)-1-phenylpent-4-en-1-amine
CID 67565575
2,6-diamino-N-(benzenesulfonylmethyl)hexanamide
CID 18957410
2-phenylpentane-1,5-diamine
CID 22770284
(3S)-7-amino-3-phenylheptanoic acid
CID 70002010
(E)-1-(benzenesulfonyl)oct-1-en-6-yn-3-ol
CID 165356689
2-amino-N-[4-(benzenesulfonyl)-1-phenylbut-3-en-2-yl]acetamide;hydrochloride
CID 70065138
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894

Frequently Asked Questions

What is the IUPAC name of (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine?
The IUPAC name of (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine (CID 10400852) is (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine.
What is the SMILES notation for (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine?
The canonical SMILES for (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine is NCCCC[C@H](N)/C=C/S(=O)(=O)c1ccccc1.
What is the InChIKey of (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine?
The InChIKey is FPSJYYLBJKQLCB-ZKQHCESOSA-N. The full InChI is InChI=1S/C13H20N2O2S/c14-10-5-4-6-12(15)9-11-18(16,17)13-7-2-1-3-8-13/h1-3,7-9,11-12H,4-6,10,14-15H2/b11-9+/t12-/m0/s1.
What are the key properties of (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine?
(E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine has a molecular weight of 268.38 g/mol, XLogP of 1.43, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-7-(benzenesulfonyl)hept-6-ene-1,5-diamine is sourced from PubChem (CID 10400852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).