N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide

C18H22N2O6S2 — CID 71531694

IUPACN-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(CCN(C/C=N/O)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H22N2O6S2/c1-26-16-5-3-15(4-6-16)11-13-20(14-12-19-21)28(24,25)18-9-7-17(8-10-18)27(2,22)23/h3-10,12,21H,11,13-14H2,1-2H3/b19-12+
InChIKeyRWUGNYHDYDQFBO-XDHOZWIPSA-N
MW426.52 g/mol
LogP1.79
Rot. Bonds9

About N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide

N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 71531694) has the molecular formula C18H22N2O6S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID71531694
Molecular FormulaC18H22N2O6S2
Molecular Weight426.52 g/mol
Exact Mass426.09
IUPAC NameN-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCOc1ccc(CCN(C/C=N/O)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H22N2O6S2/c1-26-16-5-3-15(4-6-16)11-13-20(14-12-19-21)28(24,25)18-9-7-17(8-10-18)27(2,22)23/h3-10,12,21H,11,13-14H2,1-2H3/b19-12+
InChIKeyRWUGNYHDYDQFBO-XDHOZWIPSA-N
XLogP1.79
TPSA113.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid
CID 70003352
methyl 3-[(4-aminophenyl)sulfonyl-[2-(4-methoxyphenyl)ethyl]amino]propanoate
CID 18678924
N-(2-hydroxyethyl)-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 115622115
2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]-N-(propan-2-ylideneamino)acetamide
CID 21211450
N-[2-(4-methoxyphenyl)ethyl]-N,4-dimethylbenzenesulfonamide
CID 110288005
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 100790386
N,N-bis[2-(4-methoxyphenyl)ethyl]pent-4-ene-1-sulfonamide
CID 130367174
N,N-bis[2-[bis[(4-methoxyphenyl)sulfonyl]amino]ethyl]-4-methoxybenzenesulfonamide
CID 101372665
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 9429656
N-benzyl-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1119955
N-(3-aminopropyl)-N-ethyl-4-methoxybenzenesulfonamide
CID 43136907
ethyl prop-2-enoate;2-[[2-(4-methoxyphenyl)ethyl-(4-methoxyphenyl)sulfonylamino]methyl]butanoic acid
CID 70003351

Frequently Asked Questions

What is the IUPAC name of N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide (CID 71531694) is N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide is COc1ccc(CCN(C/C=N/O)S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is RWUGNYHDYDQFBO-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H22N2O6S2/c1-26-16-5-3-15(4-6-16)11-13-20(14-12-19-21)28(24,25)18-9-7-17(8-10-18)27(2,22)23/h3-10,12,21H,11,13-14H2,1-2H3/b19-12+.
What are the key properties of N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide?
N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 426.52 g/mol, XLogP of 1.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-2-hydroxyiminoethyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 71531694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).