4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

C25H36N4O4S2 — CID 121414092

IUPAC4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H36N4O4S2/c1-6-21-7-9-22(10-8-21)29(18-19(2)3)35(32,33)23-11-12-24(25(17-23)34(5,26)31)28-15-13-27(14-16-28)20(4)30/h7-12,17,19,26H,6,13-16,18H2,1-5H3
InChIKeyVEBXJKRFJNECJQ-UHFFFAOYSA-N
MW520.72 g/mol
LogP3.80
Rot. Bonds8

About 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide

4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (PubChem CID 121414092) has the molecular formula C25H36N4O4S2 and a molecular weight of 520.72 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
PubChem CID121414092
Molecular FormulaC25H36N4O4S2
Molecular Weight520.72 g/mol
Exact Mass520.22
IUPAC Name4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide
SMILES[H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CCN(C(C)=O)CC1
InChIInChI=1S/C25H36N4O4S2/c1-6-21-7-9-22(10-8-21)29(18-19(2)3)35(32,33)23-11-12-24(25(17-23)34(5,26)31)28-15-13-27(14-16-28)20(4)30/h7-12,17,19,26H,6,13-16,18H2,1-5H3
InChIKeyVEBXJKRFJNECJQ-UHFFFAOYSA-N
XLogP3.80
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.72
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide (CID 121414092) is 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is [H]N=S(C)(=O)c1cc(S(=O)(=O)N(CC(C)C)c2ccc(CC)cc2)ccc1N1CCN(C(C)=O)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
The InChIKey is VEBXJKRFJNECJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O4S2/c1-6-21-7-9-22(10-8-21)29(18-19(2)3)35(32,33)23-11-12-24(25(17-23)34(5,26)31)28-15-13-27(14-16-28)20(4)30/h7-12,17,19,26H,6,13-16,18H2,1-5H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide?
4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide has a molecular weight of 520.72 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)benzenesulfonamide is sourced from PubChem (CID 121414092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).