N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

C17H19FN2O3S — CID 74406030

IUPACN-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2cc(F)ccc2OC(C)C)cc1
InChIInChI=1S/C17H19FN2O3S/c1-12(2)23-17-9-6-15(18)10-14(17)11-19-20-24(21,22)16-7-4-13(3)5-8-16/h4-12,20H,1-3H3
InChIKeyUSHKCMMUJJMPAB-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.23
Rot. Bonds6

About N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide

N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 74406030) has the molecular formula C17H19FN2O3S and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
PubChem CID74406030
Molecular FormulaC17H19FN2O3S
Molecular Weight350.42 g/mol
Exact Mass350.11
IUPAC NameN-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2cc(F)ccc2OC(C)C)cc1
InChIInChI=1S/C17H19FN2O3S/c1-12(2)23-17-9-6-15(18)10-14(17)11-19-20-24(21,22)16-7-4-13(3)5-8-16/h4-12,20H,1-3H3
InChIKeyUSHKCMMUJJMPAB-UHFFFAOYSA-N
XLogP3.23
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide (CID 74406030) is N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=Cc2cc(F)ccc2OC(C)C)cc1.
What is the InChIKey of N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is USHKCMMUJJMPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O3S/c1-12(2)23-17-9-6-15(18)10-14(17)11-19-20-24(21,22)16-7-4-13(3)5-8-16/h4-12,20H,1-3H3.
What are the key properties of N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide?
N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 350.42 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-fluoro-2-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 74406030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).