N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide

C22H28N2O5S — CID 110517992

IUPACN-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide
SMILESCCCCCCOc1ccccc1C(=O)/C=N/NS(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C22H28N2O5S/c1-4-5-6-9-14-29-20-11-8-7-10-18(20)19(25)16-23-24-30(26,27)22-15-17(2)12-13-21(22)28-3/h7-8,10-13,15-16,24H,4-6,9,14H2,1-3H3/b23-16+
InChIKeyMNVJIBCWNADQRI-XQNSMLJCSA-N
MW432.54 g/mol
LogP4.11
Rot. Bonds12

About N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide

N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide (PubChem CID 110517992) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide
PubChem CID110517992
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC NameN-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide
SMILESCCCCCCOc1ccccc1C(=O)/C=N/NS(=O)(=O)c1cc(C)ccc1OC
InChIInChI=1S/C22H28N2O5S/c1-4-5-6-9-14-29-20-11-8-7-10-18(20)19(25)16-23-24-30(26,27)22-15-17(2)12-13-21(22)28-3/h7-8,10-13,15-16,24H,4-6,9,14H2,1-3H3/b23-16+
InChIKeyMNVJIBCWNADQRI-XQNSMLJCSA-N
XLogP4.11
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2,4-dimethylbenzenesulfonamide
CID 110517810
(2E)-1-(2-hexoxyphenyl)-2-(pyridin-2-ylhydrazinylidene)ethanone
CID 110505608
N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-phenylacetamide
CID 110515291
N-[(E)-(3-ethoxy-2-methoxyphenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110518068
N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]pyridine-3-carboxamide
CID 110510129
2-[(2Z)-2-[2-(2-hexoxyphenyl)-2-oxoethylidene]hydrazinyl]-4-(4-methoxyphenyl)-1H-pyrimidin-6-one
CID 136788310
N-[(Z)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxamide
CID 110522844
1-[2-[4-(2-methoxy-4-methylphenoxy)butoxy]phenyl]ethanone
CID 2899242
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2-methoxy-5-methylbenzenesulfonamide
CID 110517954
5-methyl-2-nonoxybenzoic acid
CID 63463067
ethyl 2-[(2-methoxy-5-methylphenyl)sulfonylamino]benzoate
CID 95969690
N-[(2-bromo-4-methylphenyl)carbamothioyl]-2-pentoxybenzamide
CID 54784782

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide (CID 110517992) is N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide is CCCCCCOc1ccccc1C(=O)/C=N/NS(=O)(=O)c1cc(C)ccc1OC.
What is the InChIKey of N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide?
The InChIKey is MNVJIBCWNADQRI-XQNSMLJCSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-4-5-6-9-14-29-20-11-8-7-10-18(20)19(25)16-23-24-30(26,27)22-15-17(2)12-13-21(22)28-3/h7-8,10-13,15-16,24H,4-6,9,14H2,1-3H3/b23-16+.
What are the key properties of N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide?
N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide has a molecular weight of 432.54 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2-(2-hexoxyphenyl)-2-oxoethylidene]amino]-2-methoxy-5-methylbenzenesulfonamide is sourced from PubChem (CID 110517992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).