N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide

C24H33N3O4S2 — CID 121414091

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CC2(COC2)C1
InChIInChI=1S/C24H33N3O4S2/c1-5-19-6-8-20(9-7-19)27(13-18(2)3)33(29,30)21-10-11-22(23(12-21)32(4,25)28)26-14-24(15-26)16-31-17-24/h6-12,18,25H,5,13-17H2,1-4H3
InChIKeyUVNTXKVJLGTIRB-UHFFFAOYSA-N
MW491.68 g/mol
LogP3.97
Rot. Bonds8

About N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide (PubChem CID 121414091) has the molecular formula C24H33N3O4S2 and a molecular weight of 491.68 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide
PubChem CID121414091
Molecular FormulaC24H33N3O4S2
Molecular Weight491.68 g/mol
Exact Mass491.19
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CC2(COC2)C1
InChIInChI=1S/C24H33N3O4S2/c1-5-19-6-8-20(9-7-19)27(13-18(2)3)33(29,30)21-10-11-22(23(12-21)32(4,25)28)26-14-24(15-26)16-31-17-24/h6-12,18,25H,5,13-17H2,1-4H3
InChIKeyUVNTXKVJLGTIRB-UHFFFAOYSA-N
XLogP3.97
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.68
LogP ≤ 53.97
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-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide (CID 121414091) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CC2(COC2)C1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide?
The InChIKey is UVNTXKVJLGTIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S2/c1-5-19-6-8-20(9-7-19)27(13-18(2)3)33(29,30)21-10-11-22(23(12-21)32(4,25)28)26-14-24(15-26)16-31-17-24/h6-12,18,25H,5,13-17H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide has a molecular weight of 491.68 g/mol, XLogP of 3.97, 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-6-azaspiro[3.3]heptan-6-yl)benzenesulfonamide is sourced from PubChem (CID 121414091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).