2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate

C33H30N2O6S2 — CID 89378366

IUPAC2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate
SMILES[H]/N=C(\c1cc(OCCOS(=O)(=O)c2ccc(C)cc2)ccc1NCc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C33H30N2O6S2/c1-24-14-17-28(18-15-24)43(38,39)41-21-20-40-27-16-19-31(35-23-25-8-3-2-4-9-25)30(22-27)33(34)42(36,37)32-13-7-11-26-10-5-6-12-29(26)32/h2-19,22,34-35H,20-21,23H2,1H3/b34-33+
InChIKeyDAXIGOZFOGLFDD-JEIPZWNWSA-N
MW614.75 g/mol
LogP6.34
Rot. Bonds11

About 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate

2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate (PubChem CID 89378366) has the molecular formula C33H30N2O6S2 and a molecular weight of 614.75 g/mol. Its IUPAC name is 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate
PubChem CID89378366
Molecular FormulaC33H30N2O6S2
Molecular Weight614.75 g/mol
Exact Mass614.15
IUPAC Name2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate
SMILES[H]/N=C(\c1cc(OCCOS(=O)(=O)c2ccc(C)cc2)ccc1NCc1ccccc1)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C33H30N2O6S2/c1-24-14-17-28(18-15-24)43(38,39)41-21-20-40-27-16-19-31(35-23-25-8-3-2-4-9-25)30(22-27)33(34)42(36,37)32-13-7-11-26-10-5-6-12-29(26)32/h2-19,22,34-35H,20-21,23H2,1H3/b34-33+
InChIKeyDAXIGOZFOGLFDD-JEIPZWNWSA-N
XLogP6.34
TPSA122.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.75
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethoxy)-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 143411833
4-[2-(dimethylamino)ethoxy]-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 143411869
2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)-4-(3-pyrrolidin-1-ylpropoxy)aniline
CID 89378484
2-[3,5-bis[2-(4-methylphenyl)sulfonyloxyethoxy]phenoxy]ethyl 4-methylbenzenesulfonate
CID 10723571
ethyl 2-[3-[2-(4-methylphenyl)sulfonyloxyethoxy]phenyl]acetate
CID 170705288
methyl 3-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
CID 175761506
2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethanamine;2-[[3-(benzenesulfonyl)-2H-indazol-5-yl]oxy]ethyl 4-methylbenzenesulfonate
CID 161105900
4-(1-butylpiperidin-4-yl)oxy-2-(C-naphthalen-1-ylsulfonylcarbonimidoyl)aniline
CID 89374669
2-[4-[2-(4-phenylmethoxyphenyl)ethoxy]phenyl]ethyl 4-methylbenzenesulfonate
CID 139768763
2-(1-benzyl-3-naphthalen-1-ylsulfonylindazol-5-yl)oxyethyl 4-methylbenzenesulfonate;1-benzyl-3-naphthalen-1-ylsulfonyl-5-(2-pyrrolidin-1-ylethoxy)indazole;oxolane;pyrrolidine
CID 158689535
2-(2-phenylethoxy)ethyl 4-methylbenzenesulfonate
CID 86626720
[3-(3-hydroxypropoxy)-5-methylphenyl] naphthalene-1-sulfonate
CID 54280574

Frequently Asked Questions

What is the IUPAC name of 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate (CID 89378366) is 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate is [H]/N=C(\c1cc(OCCOS(=O)(=O)c2ccc(C)cc2)ccc1NCc1ccccc1)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate?
The InChIKey is DAXIGOZFOGLFDD-JEIPZWNWSA-N. The full InChI is InChI=1S/C33H30N2O6S2/c1-24-14-17-28(18-15-24)43(38,39)41-21-20-40-27-16-19-31(35-23-25-8-3-2-4-9-25)30(22-27)33(34)42(36,37)32-13-7-11-26-10-5-6-12-29(26)32/h2-19,22,34-35H,20-21,23H2,1H3/b34-33+.
What are the key properties of 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate?
2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate has a molecular weight of 614.75 g/mol, XLogP of 6.34, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(benzylamino)-3-(C-naphthalen-1-ylsulfonylcarbonimidoyl)phenoxy]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 89378366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).