[1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium

C14H15ClN3O3S+ — CID 6987078

IUPAC[1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium
SMILESNC(COc1cccc(Cl)c1)=[NH+]NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14ClN3O3S/c15-11-5-4-6-12(9-11)21-10-14(16)17-18-22(19,20)13-7-2-1-3-8-13/h1-9,18H,10H2,(H2,16,17)/p+1
InChIKeyLDKATGXMPRCRBZ-UHFFFAOYSA-O
MW340.81 g/mol
LogP0.05
Rot. Bonds6

About [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium

[1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium (PubChem CID 6987078) has the molecular formula C14H15ClN3O3S+ and a molecular weight of 340.81 g/mol. Its IUPAC name is [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium.

Molecular Properties

Compound Name[1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium
PubChem CID6987078
Molecular FormulaC14H15ClN3O3S+
Molecular Weight340.81 g/mol
Exact Mass340.05
IUPAC Name[1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium
SMILESNC(COc1cccc(Cl)c1)=[NH+]NS(=O)(=O)c1ccccc1
InChIInChI=1S/C14H14ClN3O3S/c15-11-5-4-6-12(9-11)21-10-14(16)17-18-22(19,20)13-7-2-1-3-8-13/h1-9,18H,10H2,(H2,16,17)/p+1
InChIKeyLDKATGXMPRCRBZ-UHFFFAOYSA-O
XLogP0.05
TPSA95.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenoxy)-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 24638123
phenyl 2-(3-chlorophenoxy)acetate
CID 19179107
lithium 2-(3-chlorophenoxy)acetate
CID 19205694
N-[(1R,4S,6S)-2-[2-(3-chlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptan-6-yl]benzenesulfonamide
CID 71836907
CID 131885829
CID 131885829
(3-chlorophenyl) benzenesulfonate
CID 21122232
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 8982597
2-[3-[(4-chlorophenyl)sulfonylamino]phenoxy]acetic acid
CID 17341772
(2R)-2-[[2-(3-chlorophenoxy)acetyl]amino]-3-hydroxypropanoic acid
CID 80750925
2-[(3-chlorophenoxy)methyl]prop-2-enoic acid;hydrochloride
CID 70511499
2-(3-chlorophenoxy)-N-ethoxyacetamide
CID 60700548
3-(3-chlorophenoxy)propanamide
CID 23512799

Frequently Asked Questions

What is the IUPAC name of [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium?
The IUPAC name of [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium (CID 6987078) is [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium.
What is the SMILES notation for [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium?
The canonical SMILES for [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium is NC(COc1cccc(Cl)c1)=[NH+]NS(=O)(=O)c1ccccc1.
What is the InChIKey of [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium?
The InChIKey is LDKATGXMPRCRBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14ClN3O3S/c15-11-5-4-6-12(9-11)21-10-14(16)17-18-22(19,20)13-7-2-1-3-8-13/h1-9,18H,10H2,(H2,16,17)/p+1.
What are the key properties of [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium?
[1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium has a molecular weight of 340.81 g/mol, XLogP of 0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-2-(3-chlorophenoxy)ethylidene]-(benzenesulfonamido)azanium is sourced from PubChem (CID 6987078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).