3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

C20H25N3O4S2 — CID 30206472

IUPAC3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1ccc(CN(C)Cn2c(=S)oc3ccc(S(=O)(=O)N(C)C)cc32)cc1
InChIInChI=1S/C20H25N3O4S2/c1-5-26-16-8-6-15(7-9-16)13-22(4)14-23-18-12-17(29(24,25)21(2)3)10-11-19(18)27-20(23)28/h6-12H,5,13-14H2,1-4H3
InChIKeyHXYHTASVSYPJPV-UHFFFAOYSA-N
MW435.57 g/mol
LogP3.70
Rot. Bonds8

About 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide

3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (PubChem CID 30206472) has the molecular formula C20H25N3O4S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
PubChem CID30206472
Molecular FormulaC20H25N3O4S2
Molecular Weight435.57 g/mol
Exact Mass435.13
IUPAC Name3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide
SMILESCCOc1ccc(CN(C)Cn2c(=S)oc3ccc(S(=O)(=O)N(C)C)cc32)cc1
InChIInChI=1S/C20H25N3O4S2/c1-5-26-16-8-6-15(7-9-16)13-22(4)14-23-18-12-17(29(24,25)21(2)3)10-11-19(18)27-20(23)28/h6-12H,5,13-14H2,1-4H3
InChIKeyHXYHTASVSYPJPV-UHFFFAOYSA-N
XLogP3.70
TPSA67.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[benzyl(methyl)amino]methyl]-5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thione
CID 9242244
4-N-[(4-ethoxyphenyl)methyl]-1-N,1-N-dimethyl-4-N-[(1R,2S)-2-methylcyclohexyl]benzene-1,4-disulfonamide
CID 40629286
2-[4-(dimethylsulfamoyl)phenyl]-N-(4-ethoxyphenyl)acetamide
CID 110674552
1-[[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
CID 9235600
2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 27218097
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
1-ethoxy-4-ethylsulfonylbenzene
CID 12846221
2-[(4-ethoxyphenyl)methyl-methylamino]acetic acid
CID 39245612
N-[1-[4-(dimethylsulfamoyl)phenyl]ethyl]-2-(4-ethoxyphenyl)acetamide
CID 55893493
6-chloro-N-[(4-ethoxyphenyl)methyl]-N-methylpyridine-3-sulfonamide
CID 31391306
(2R)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 28561746
N-[(4-methoxyphenyl)methyl]-N,3-dimethyl-2-oxo-1,3-benzoxazole-6-sulfonamide
CID 31534187

Frequently Asked Questions

What is the IUPAC name of 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide (CID 30206472) is 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is CCOc1ccc(CN(C)Cn2c(=S)oc3ccc(S(=O)(=O)N(C)C)cc32)cc1.
What is the InChIKey of 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
The InChIKey is HXYHTASVSYPJPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S2/c1-5-26-16-8-6-15(7-9-16)13-22(4)14-23-18-12-17(29(24,25)21(2)3)10-11-19(18)27-20(23)28/h6-12H,5,13-14H2,1-4H3.
What are the key properties of 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide?
3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide has a molecular weight of 435.57 g/mol, XLogP of 3.70, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(4-ethoxyphenyl)methyl-methylamino]methyl]-N,N-dimethyl-2-sulfanylidene-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 30206472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).