N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide

C17H17ClN2O3S — CID 5381622

IUPACN-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1ccc(Cl)cc1C=CC=NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-13-5-8-16(9-6-13)24(21,22)20-19-11-3-4-14-12-15(18)7-10-17(14)23-2/h3-12,20H,1-2H3
InChIKeyITYQUAAVXBAENZ-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.63
Rot. Bonds6

About N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide

N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide (PubChem CID 5381622) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide
PubChem CID5381622
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC NameN-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1ccc(Cl)cc1C=CC=NNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-13-5-8-16(9-6-13)24(21,22)20-19-11-3-4-14-12-15(18)7-10-17(14)23-2/h3-12,20H,1-2H3
InChIKeyITYQUAAVXBAENZ-UHFFFAOYSA-N
XLogP3.63
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.63
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-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide (CID 5381622) is N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide is COc1ccc(Cl)cc1C=CC=NNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is ITYQUAAVXBAENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-13-5-8-16(9-6-13)24(21,22)20-19-11-3-4-14-12-15(18)7-10-17(14)23-2/h3-12,20H,1-2H3.
What are the key properties of N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide?
N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 364.85 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-chloro-2-methoxyphenyl)prop-2-enylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 5381622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).