[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate

C14H13ClN2O5S2 — CID 2799478

IUPAC[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate
SMILESNC(CS(=O)(=O)c1ccccc1)=NOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O5S2/c15-11-6-8-13(9-7-11)24(20,21)22-17-14(16)10-23(18,19)12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17)
InChIKeyIVDWDVDOLVADGX-UHFFFAOYSA-N
MW388.85 g/mol
LogP1.79
Rot. Bonds6

About [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate

[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate (PubChem CID 2799478) has the molecular formula C14H13ClN2O5S2 and a molecular weight of 388.85 g/mol. Its IUPAC name is [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate
PubChem CID2799478
Molecular FormulaC14H13ClN2O5S2
Molecular Weight388.85 g/mol
Exact Mass388.00
IUPAC Name[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate
SMILESNC(CS(=O)(=O)c1ccccc1)=NOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H13ClN2O5S2/c15-11-6-8-13(9-7-11)24(20,21)22-17-14(16)10-23(18,19)12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17)
InChIKeyIVDWDVDOLVADGX-UHFFFAOYSA-N
XLogP1.79
TPSA115.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(propan-2-ylideneamino) 4-chlorobenzenesulfonate
CID 155902962
[(Z)-[1-amino-2-(4-chlorophenyl)sulfonylethylidene]amino] 2-(2,4-dichlorophenoxy)acetate
CID 134101638
[(E)-[amino(phenoxy)methylidene]amino] benzenesulfonate
CID 54598389
[[amino-[4-(trifluoromethyl)phenyl]methylidene]amino] 4-chlorobenzenesulfonate
CID 2799622
(3-oxopentan-2-ylideneamino) benzenesulfonate
CID 173378620
N-[2-(benzenesulfonyl)ethyl]-2-(4-chlorophenyl)sulfonylacetamide
CID 2765509
[[1-(benzenesulfonyl)piperidin-4-ylidene]amino] 4-chlorobenzenesulfonate
CID 2765908
[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 3-methoxybenzoate
CID 4526677
[(E)-benzenesulfonyloxydiazenyl] benzenesulfonate
CID 144681395
calcium 2-(4-chlorophenyl)sulfonylacetate
CID 18466443
1-(benzenesulfonyl)-3-chloropropan-2-one
CID 555621
(1-phenylethylideneamino) benzenesulfonate
CID 86155707

Frequently Asked Questions

What is the IUPAC name of [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate?
The IUPAC name of [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate (CID 2799478) is [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate.
What is the SMILES notation for [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate?
The canonical SMILES for [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate is NC(CS(=O)(=O)c1ccccc1)=NOS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate?
The InChIKey is IVDWDVDOLVADGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O5S2/c15-11-6-8-13(9-7-11)24(20,21)22-17-14(16)10-23(18,19)12-4-2-1-3-5-12/h1-9H,10H2,(H2,16,17).
What are the key properties of [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate?
[[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate has a molecular weight of 388.85 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-amino-2-(benzenesulfonyl)ethylidene]amino] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2799478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).