[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium

C17H20ClN2O4S2+ — CID 58096351

IUPAC[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
SMILESCc1cc(OCCCSC(N)=[NH2+])cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2O4S2/c1-12-9-13(23-7-4-8-25-17(19)20)11-14(10-12)24-26(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20)/p+1
InChIKeyNPRLPEGFOKQTLC-UHFFFAOYSA-O
MW415.94 g/mol
LogP1.99
Rot. Bonds8

About [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium

[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium (PubChem CID 58096351) has the molecular formula C17H20ClN2O4S2+ and a molecular weight of 415.94 g/mol. Its IUPAC name is [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
PubChem CID58096351
Molecular FormulaC17H20ClN2O4S2+
Molecular Weight415.94 g/mol
Exact Mass415.05
IUPAC Name[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium
SMILESCc1cc(OCCCSC(N)=[NH2+])cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIInChI=1S/C17H19ClN2O4S2/c1-12-9-13(23-7-4-8-25-17(19)20)11-14(10-12)24-26(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20)/p+1
InChIKeyNPRLPEGFOKQTLC-UHFFFAOYSA-O
XLogP1.99
TPSA104.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.94
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-(3-carbamimidoylsulfanylpropoxy)-5-methylphenyl] 2-chlorobenzenesulfonate
CID 25223228
[3-[3-[2-(diaminomethylidene)hydrazinyl]propoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 18004769
[3-[(3E)-3-(diaminomethylidenehydrazinylidene)propoxy]-5-methylphenyl] 2,3-dichlorobenzenesulfonate
CID 15858924
[3-(3-hydroxypropoxy)-5-methylphenyl] 2-methoxybenzenesulfonate
CID 22722465
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574
[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 86584804
3-(3-chloropropoxy)-5-methylphenol;[3-(3-chloropropoxy)-5-methylphenyl] benzenesulfonate
CID 158855454
(3-hydroxy-5-methylphenyl) 2,3-dichlorobenzenesulfonate
CID 10903724
[3-[(1-ethanimidoylpiperidin-4-yl)methoxy]-5-methylphenyl] 2-chlorobenzenesulfonate;hydrochloride
CID 86755211
2-chloro-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylbenzenesulfonamide
CID 26544844
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-ethylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 22722430
[3-[3-(diaminomethylideneamino)oxypropoxy]-5-methylphenyl] 2-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylbenzenesulfonate
CID 22722503

Frequently Asked Questions

What is the IUPAC name of [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium?
The IUPAC name of [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium (CID 58096351) is [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium.
What is the SMILES notation for [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium?
The canonical SMILES for [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium is Cc1cc(OCCCSC(N)=[NH2+])cc(OS(=O)(=O)c2ccccc2Cl)c1.
What is the InChIKey of [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium?
The InChIKey is NPRLPEGFOKQTLC-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H19ClN2O4S2/c1-12-9-13(23-7-4-8-25-17(19)20)11-14(10-12)24-26(21,22)16-6-3-2-5-15(16)18/h2-3,5-6,9-11H,4,7-8H2,1H3,(H3,19,20)/p+1.
What are the key properties of [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium?
[amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium has a molecular weight of 415.94 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[3-[3-(2-chlorophenyl)sulfonyloxy-5-methylphenoxy]propylsulfanyl]methylidene]azanium is sourced from PubChem (CID 58096351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).