N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide

C26H37N3O4S2 — CID 121414101

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CCC2(CC1)COC2
InChIInChI=1S/C26H37N3O4S2/c1-5-21-6-8-22(9-7-21)29(17-20(2)3)35(31,32)23-10-11-24(25(16-23)34(4,27)30)28-14-12-26(13-15-28)18-33-19-26/h6-11,16,20,27H,5,12-15,17-19H2,1-4H3
InChIKeyHTLJGDDOXOYDIA-UHFFFAOYSA-N
MW519.73 g/mol
LogP4.75
Rot. Bonds8

About N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide (PubChem CID 121414101) has the molecular formula C26H37N3O4S2 and a molecular weight of 519.73 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide
PubChem CID121414101
Molecular FormulaC26H37N3O4S2
Molecular Weight519.73 g/mol
Exact Mass519.22
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CCC2(CC1)COC2
InChIInChI=1S/C26H37N3O4S2/c1-5-21-6-8-22(9-7-21)29(17-20(2)3)35(31,32)23-10-11-24(25(16-23)34(4,27)30)28-14-12-26(13-15-28)18-33-19-26/h6-11,16,20,27H,5,12-15,17-19H2,1-4H3
InChIKeyHTLJGDDOXOYDIA-UHFFFAOYSA-N
XLogP4.75
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.73
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide (CID 121414101) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CCC2(CC1)COC2.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide?
The InChIKey is HTLJGDDOXOYDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S2/c1-5-21-6-8-22(9-7-21)29(17-20(2)3)35(31,32)23-10-11-24(25(16-23)34(4,27)30)28-14-12-26(13-15-28)18-33-19-26/h6-11,16,20,27H,5,12-15,17-19H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide has a molecular weight of 519.73 g/mol, XLogP of 4.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzenesulfonamide is sourced from PubChem (CID 121414101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).