(Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium

C14H20N3O3S+ — CID 6912298

IUPAC(Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium
SMILESCc1ccc(S(=O)(=O)NCCCCC/C(O)=C/[N+]#N)cc1
InChIInChI=1S/C14H19N3O3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-4-2-3-5-13(18)11-16-15/h6-9,11,17H,2-5,10H2,1H3/p+1/b13-11-
InChIKeyDFUCISWWAMEOST-QBFSEMIESA-O
MW310.40 g/mol
LogP3.09
Rot. Bonds8

About (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium

(Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium (PubChem CID 6912298) has the molecular formula C14H20N3O3S+ and a molecular weight of 310.40 g/mol. Its IUPAC name is (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium.

Molecular Properties

Compound Name(Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium
PubChem CID6912298
Molecular FormulaC14H20N3O3S+
Molecular Weight310.40 g/mol
Exact Mass310.12
IUPAC Name(Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium
SMILESCc1ccc(S(=O)(=O)NCCCCC/C(O)=C/[N+]#N)cc1
InChIInChI=1S/C14H19N3O3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-4-2-3-5-13(18)11-16-15/h6-9,11,17H,2-5,10H2,1H3/p+1/b13-11-
InChIKeyDFUCISWWAMEOST-QBFSEMIESA-O
XLogP3.09
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(7-chloro-6-oxoheptyl)-4-methylbenzenesulfonamide
CID 3055648
4-methyl-N-(5-methylhex-5-enyl)benzenesulfonamide
CID 100928656
N-(4-fluorobutyl)-4-methylbenzenesulfonamide
CID 10933762
N-(4-aminobutyl)-4-methylbenzenesulfonamide;hydrochloride
CID 120583806
4-methyl-N-[3-[2-[3-[(4-methylphenyl)sulfonylamino]propylamino]ethylamino]propyl]benzenesulfonamide
CID 10917846
7-amino-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]heptanamide
CID 119704157
3-[3-[(4-methylphenyl)sulfonylamino]propylcarbamoylamino]propanoic acid
CID 131908004
4-methyl-N-[3-[(4-methylphenyl)sulfonyl-[2-[(4-methylphenyl)sulfonyl-[3-[(4-methylphenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 3090848
4-methyl-N-(4-methylhexa-4,5-dienyl)benzenesulfonamide
CID 102287422
N-[3-[(4-methylphenyl)sulfonylamino]propyl]propanamide
CID 14382253
6-(benzenesulfonamido)-N-hydroxyhexanamide
CID 11601667

Frequently Asked Questions

What is the IUPAC name of (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium?
The IUPAC name of (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium (CID 6912298) is (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium.
What is the SMILES notation for (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium?
The canonical SMILES for (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium is Cc1ccc(S(=O)(=O)NCCCCC/C(O)=C/[N+]#N)cc1.
What is the InChIKey of (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium?
The InChIKey is DFUCISWWAMEOST-QBFSEMIESA-O. The full InChI is InChI=1S/C14H19N3O3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-4-2-3-5-13(18)11-16-15/h6-9,11,17H,2-5,10H2,1H3/p+1/b13-11-.
What are the key properties of (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium?
(Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium has a molecular weight of 310.40 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-hydroxy-7-[(4-methylphenyl)sulfonylamino]hept-1-ene-1-diazonium is sourced from PubChem (CID 6912298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).