4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide

C16H15ClN2O3S — CID 5343595

IUPAC4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide
SMILESC=CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O3S/c1-2-10-22-15-5-3-4-13(11-15)12-18-19-23(20,21)16-8-6-14(17)7-9-16/h2-9,11-12,19H,1,10H2/b18-12+
InChIKeyBVQPDLMOGQIIMQ-LDADJPATSA-N
MW350.83 g/mol
LogP3.22
Rot. Bonds7

About 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide

4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide (PubChem CID 5343595) has the molecular formula C16H15ClN2O3S and a molecular weight of 350.83 g/mol. Its IUPAC name is 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide
PubChem CID5343595
Molecular FormulaC16H15ClN2O3S
Molecular Weight350.83 g/mol
Exact Mass350.05
IUPAC Name4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide
SMILESC=CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H15ClN2O3S/c1-2-10-22-15-5-3-4-13(11-15)12-18-19-23(20,21)16-8-6-14(17)7-9-16/h2-9,11-12,19H,1,10H2/b18-12+
InChIKeyBVQPDLMOGQIIMQ-LDADJPATSA-N
XLogP3.22
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.83
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide (CID 5343595) is 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide is C=CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide?
The InChIKey is BVQPDLMOGQIIMQ-LDADJPATSA-N. The full InChI is InChI=1S/C16H15ClN2O3S/c1-2-10-22-15-5-3-4-13(11-15)12-18-19-23(20,21)16-8-6-14(17)7-9-16/h2-9,11-12,19H,1,10H2/b18-12+.
What are the key properties of 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide?
4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide has a molecular weight of 350.83 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(E)-(3-prop-2-enoxyphenyl)methylideneamino]benzenesulfonamide is sourced from PubChem (CID 5343595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).