[(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate

C11H15ClN2O5S2 — CID 2819627

IUPAC[(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate
SMILESCC(C)S(=O)(=O)CC(N)=NOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2O5S2/c1-8(2)20(15,16)7-11(13)14-19-21(17,18)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,14)
InChIKeyAKBHYEBLWDASNL-UHFFFAOYSA-N
MW354.84 g/mol
LogP1.14
Rot. Bonds6

About [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate

[(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate (PubChem CID 2819627) has the molecular formula C11H15ClN2O5S2 and a molecular weight of 354.84 g/mol. Its IUPAC name is [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate.

Molecular Properties

Compound Name[(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate
PubChem CID2819627
Molecular FormulaC11H15ClN2O5S2
Molecular Weight354.84 g/mol
Exact Mass354.01
IUPAC Name[(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate
SMILESCC(C)S(=O)(=O)CC(N)=NOS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2O5S2/c1-8(2)20(15,16)7-11(13)14-19-21(17,18)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,14)
InChIKeyAKBHYEBLWDASNL-UHFFFAOYSA-N
XLogP1.14
TPSA115.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate?
The IUPAC name of [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate (CID 2819627) is [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate.
What is the SMILES notation for [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate?
The canonical SMILES for [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate is CC(C)S(=O)(=O)CC(N)=NOS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate?
The InChIKey is AKBHYEBLWDASNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O5S2/c1-8(2)20(15,16)7-11(13)14-19-21(17,18)10-5-3-9(12)4-6-10/h3-6,8H,7H2,1-2H3,(H2,13,14).
What are the key properties of [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate?
[(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate has a molecular weight of 354.84 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1-amino-2-propan-2-ylsulfonylethylidene)amino] 4-chlorobenzenesulfonate is sourced from PubChem (CID 2819627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).