N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide

C25H37N3O4S2 — CID 121414177

IUPACN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1CCOCC1
InChIInChI=1S/C25H37N3O4S2/c1-5-20-6-8-22(9-7-20)28(18-19(2)3)34(30,31)23-10-11-24(25(16-23)33(4,26)29)27-17-21-12-14-32-15-13-21/h6-11,16,19,21,26-27H,5,12-15,17-18H2,1-4H3
InChIKeyZHXUSEQUGZXZDQ-UHFFFAOYSA-N
MW507.72 g/mol
LogP4.97
Rot. Bonds10

About N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide

N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide (PubChem CID 121414177) has the molecular formula C25H37N3O4S2 and a molecular weight of 507.72 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide
PubChem CID121414177
Molecular FormulaC25H37N3O4S2
Molecular Weight507.72 g/mol
Exact Mass507.22
IUPAC NameN-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1CCOCC1
InChIInChI=1S/C25H37N3O4S2/c1-5-20-6-8-22(9-7-20)28(18-19(2)3)34(30,31)23-10-11-24(25(16-23)33(4,26)29)27-17-21-12-14-32-15-13-21/h6-11,16,19,21,26-27H,5,12-15,17-18H2,1-4H3
InChIKeyZHXUSEQUGZXZDQ-UHFFFAOYSA-N
XLogP4.97
TPSA99.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.72
LogP ≤ 54.97
H-Bond Donors ≤ 52
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-(oxan-4-ylmethylamino)benzenesulfonamide?
The IUPAC name of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide (CID 121414177) is N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide?
The canonical SMILES for N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1NCC1CCOCC1.
What is the InChIKey of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide?
The InChIKey is ZHXUSEQUGZXZDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O4S2/c1-5-20-6-8-22(9-7-20)28(18-19(2)3)34(30,31)23-10-11-24(25(16-23)33(4,26)29)27-17-21-12-14-32-15-13-21/h6-11,16,19,21,26-27H,5,12-15,17-18H2,1-4H3.
What are the key properties of N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide?
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethylamino)benzenesulfonamide has a molecular weight of 507.72 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 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-(oxan-4-ylmethylamino)benzenesulfonamide is sourced from PubChem (CID 121414177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).