N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide

C25H35N3O4S2 — CID 121414163

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CCC2(COC2)C1
InChIInChI=1S/C25H35N3O4S2/c1-5-20-6-8-21(9-7-20)28(15-19(2)3)34(30,31)22-10-11-23(24(14-22)33(4,26)29)27-13-12-25(16-27)17-32-18-25/h6-11,14,19,26H,5,12-13,15-18H2,1-4H3
InChIKeySLSBZYBHQDCFIM-UHFFFAOYSA-N
MW505.71 g/mol
LogP4.36
Rot. Bonds8

About N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide (PubChem CID 121414163) has the molecular formula C25H35N3O4S2 and a molecular weight of 505.71 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide
PubChem CID121414163
Molecular FormulaC25H35N3O4S2
Molecular Weight505.71 g/mol
Exact Mass505.21
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CCC2(COC2)C1
InChIInChI=1S/C25H35N3O4S2/c1-5-20-6-8-21(9-7-20)28(15-19(2)3)34(30,31)22-10-11-23(24(14-22)33(4,26)29)27-13-12-25(16-27)17-32-18-25/h6-11,14,19,26H,5,12-13,15-18H2,1-4H3
InChIKeySLSBZYBHQDCFIM-UHFFFAOYSA-N
XLogP4.36
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.71
LogP ≤ 54.36
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[3.4]octan-7-yl)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide (CID 121414163) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CCC2(COC2)C1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide?
The InChIKey is SLSBZYBHQDCFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S2/c1-5-20-6-8-21(9-7-20)28(15-19(2)3)34(30,31)22-10-11-23(24(14-22)33(4,26)29)27-13-12-25(16-27)17-32-18-25/h6-11,14,19,26H,5,12-13,15-18H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-yl)benzenesulfonamide has a molecular weight of 505.71 g/mol, XLogP of 4.36, 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[3.4]octan-7-yl)benzenesulfonamide is sourced from PubChem (CID 121414163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).