N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide

C19H25NO3S2 — CID 22711678

IUPACN-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)CS)cc1
InChIInChI=1S/C19H25NO3S2/c1-4-23-17-10-12-18(13-11-17)25(21,22)20(19(2,3)15-24)14-16-8-6-5-7-9-16/h5-13,24H,4,14-15H2,1-3H3
InChIKeyYYSOWGNYRAMIHV-UHFFFAOYSA-N
MW379.55 g/mol
LogP3.98
Rot. Bonds8

About N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide

N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide (PubChem CID 22711678) has the molecular formula C19H25NO3S2 and a molecular weight of 379.55 g/mol. Its IUPAC name is N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide
PubChem CID22711678
Molecular FormulaC19H25NO3S2
Molecular Weight379.55 g/mol
Exact Mass379.13
IUPAC NameN-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)CS)cc1
InChIInChI=1S/C19H25NO3S2/c1-4-23-17-10-12-18(13-11-17)25(21,22)20(19(2,3)15-24)14-16-8-6-5-7-9-16/h5-13,24H,4,14-15H2,1-3H3
InChIKeyYYSOWGNYRAMIHV-UHFFFAOYSA-N
XLogP3.98
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
N-benzyl-4-ethoxy-N-prop-2-enylbenzenesulfonamide
CID 112788087
4-ethoxy-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 87032847
2-[benzyl-[4-(4-methylsulfonylphenoxy)phenyl]sulfonylamino]-N-hydroxy-2-methylpropanamide
CID 10311540
1-(benzenesulfonyl)-4-ethoxybenzene
CID 12563171
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N,N-dibenzylacetamide
CID 30169640
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 100797664
2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 3921360
N-(benzenesulfonyl)-N-[(4-ethoxyphenyl)sulfanylmethyl]benzenesulfonamide
CID 132509355
N,N-dibenzyl-4-methoxybenzenesulfonamide
CID 1005048
N-benzyl-2-[4-[benzyl(methyl)sulfamoyl]phenoxy]-N-methylacetamide
CID 126316979
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125111410

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide (CID 22711678) is N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide is CCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)(C)CS)cc1.
What is the InChIKey of N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide?
The InChIKey is YYSOWGNYRAMIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S2/c1-4-23-17-10-12-18(13-11-17)25(21,22)20(19(2,3)15-24)14-16-8-6-5-7-9-16/h5-13,24H,4,14-15H2,1-3H3.
What are the key properties of N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide?
N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide has a molecular weight of 379.55 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-ethoxy-N-(2-methyl-1-sulfanylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 22711678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).